Conformation and structure of bis(glycyl-l-aspartic acid) oxalate 0.4-hydrate
The title bis(glycyl‐l‐aspartic acid) oxalate complex {systematic name: bis[2‐(2‐ammonioacetamido)butanedioic acid] oxalate 0.4‐hydrate}, 2C6H11N2O5+·C2O42−·4H2O, crystallizes in a triclinic space group with the planar peptide unit in a trans conformation. The asymmetric unit consists of two gly...
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| Veröffentlicht in: | Acta crystallographica. Section C, Crystal structure communications Crystal structure communications, 2007-01, Vol.63 (1), p.o11-o13 |
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| container_title | Acta crystallographica. Section C, Crystal structure communications |
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| creator | Chitra, R. Thiruvenkatam, Vijay Choudhury, R. R. Hosur, M. V. Guru Row, T. N. |
| description | The title bis(glycyl‐l‐aspartic acid) oxalate complex {systematic name: bis[2‐(2‐ammonioacetamido)butanedioic acid] oxalate 0.4‐hydrate}, 2C6H11N2O5+·C2O42−·4H2O, crystallizes in a triclinic space group with the planar peptide unit in a trans conformation. The asymmetric unit consists of two glycyl‐l‐aspartic acid molecules with positively charged amino groups and neutral carboxyl groups, and an oxalate dianion. The twist around the C—Cα bond indicates that both the peptide molecules adopt extended conformations, while the twist around the N—Cα bond shows that one has a folded and the other a semi‐extended state. The present complex can be described as an inclusion compound with the dipeptide molecule as the host and the oxalate anion as the guest. The usual head‐to‐tail sequence of aggregation is not observed in this complex, as is also the case with the glycyl‐l‐aspartic acid dihydrate molecule. The study of aggregation and interaction patterns in binary systems is the first step towards understanding more complex phenomena. This further leads to results that are of general interest in bimolecular aggregation. |
| doi_str_mv | 10.1107/S0108270106048566 |
| format | Article |
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R. ; Hosur, M. V. ; Guru Row, T. N.</creator><creatorcontrib>Chitra, R. ; Thiruvenkatam, Vijay ; Choudhury, R. R. ; Hosur, M. V. ; Guru Row, T. N.</creatorcontrib><description>The title bis(glycyl‐l‐aspartic acid) oxalate complex {systematic name: bis[2‐(2‐ammonioacetamido)butanedioic acid] oxalate 0.4‐hydrate}, 2C6H11N2O5+·C2O42−·4H2O, crystallizes in a triclinic space group with the planar peptide unit in a trans conformation. The asymmetric unit consists of two glycyl‐l‐aspartic acid molecules with positively charged amino groups and neutral carboxyl groups, and an oxalate dianion. The twist around the C—Cα bond indicates that both the peptide molecules adopt extended conformations, while the twist around the N—Cα bond shows that one has a folded and the other a semi‐extended state. The present complex can be described as an inclusion compound with the dipeptide molecule as the host and the oxalate anion as the guest. The usual head‐to‐tail sequence of aggregation is not observed in this complex, as is also the case with the glycyl‐l‐aspartic acid dihydrate molecule. The study of aggregation and interaction patterns in binary systems is the first step towards understanding more complex phenomena. This further leads to results that are of general interest in bimolecular aggregation.</description><identifier>ISSN: 0108-2701</identifier><identifier>EISSN: 1600-5759</identifier><identifier>DOI: 10.1107/S0108270106048566</identifier><identifier>PMID: 17206044</identifier><language>eng</language><publisher>5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography</publisher><subject>Chemical bonds ; Chemical compounds ; Crystallization ; Crystallography ; Crystallography, X-Ray ; Dipeptides - chemistry ; Hydrogen Bonding ; Models, Molecular ; Molecular Conformation ; Oxalates - chemistry ; Peptides</subject><ispartof>Acta crystallographica. 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R.</creatorcontrib><creatorcontrib>Hosur, M. V.</creatorcontrib><creatorcontrib>Guru Row, T. N.</creatorcontrib><title>Conformation and structure of bis(glycyl-l-aspartic acid) oxalate 0.4-hydrate</title><title>Acta crystallographica. Section C, Crystal structure communications</title><addtitle>Acta Cryst. C</addtitle><description>The title bis(glycyl‐l‐aspartic acid) oxalate complex {systematic name: bis[2‐(2‐ammonioacetamido)butanedioic acid] oxalate 0.4‐hydrate}, 2C6H11N2O5+·C2O42−·4H2O, crystallizes in a triclinic space group with the planar peptide unit in a trans conformation. The asymmetric unit consists of two glycyl‐l‐aspartic acid molecules with positively charged amino groups and neutral carboxyl groups, and an oxalate dianion. The twist around the C—Cα bond indicates that both the peptide molecules adopt extended conformations, while the twist around the N—Cα bond shows that one has a folded and the other a semi‐extended state. The present complex can be described as an inclusion compound with the dipeptide molecule as the host and the oxalate anion as the guest. The usual head‐to‐tail sequence of aggregation is not observed in this complex, as is also the case with the glycyl‐l‐aspartic acid dihydrate molecule. The study of aggregation and interaction patterns in binary systems is the first step towards understanding more complex phenomena. This further leads to results that are of general interest in bimolecular aggregation.</description><subject>Chemical bonds</subject><subject>Chemical compounds</subject><subject>Crystallization</subject><subject>Crystallography</subject><subject>Crystallography, X-Ray</subject><subject>Dipeptides - chemistry</subject><subject>Hydrogen Bonding</subject><subject>Models, Molecular</subject><subject>Molecular Conformation</subject><subject>Oxalates - chemistry</subject><subject>Peptides</subject><issn>0108-2701</issn><issn>1600-5759</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2007</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqFkMFu1DAQhq0K1G4LD8AFRRxQObiMY3ucHKul7YJW9EBbxMlyHBtSsvHWTtTmofoSPBlZdgUSHLiMR5rv-2X9hLxgcMIYqLefgEGRq2kiiEIi7pEZQwAqlSyfkNnmTDf3A3KY0i0A5HnO98kBU_lGETNyOQ-dD3Fl-iZ0menqLPVxsP0QXRZ8VjXpx-Px13a0Y0tbatLaxL6xmbFN_SYLD6Y1vcvgRNBvYx2n_Rl56k2b3PPde0Suz8-u5gu6vLx4Pz9dUstRcoq-FAXUXpVCliCQ8Qo4ohKmrKQErITFnKmSF1ZAab0RUAhRe_SuqhgAPyKvt7nrGO4Gl3q9apJ1bWs6F4aksRAw5ZQT-Oov8DYMsZv-pnPgTCD-gtgWsjGkFJ3X69isTBw1A72pWv9T9eS83AUP1crVf4xdtxNQbIH7pnXj_xP16Zf54gOHnE8q3apN6t3Db9XE7xoVV1J__nihb97dSLEolhr5T4r6lcM</recordid><startdate>200701</startdate><enddate>200701</enddate><creator>Chitra, R.</creator><creator>Thiruvenkatam, Vijay</creator><creator>Choudhury, R. R.</creator><creator>Hosur, M. V.</creator><creator>Guru Row, T. N.</creator><general>International Union of Crystallography</general><general>Wiley Subscription Services, Inc</general><scope>BSCLL</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope></search><sort><creationdate>200701</creationdate><title>Conformation and structure of bis(glycyl-l-aspartic acid) oxalate 0.4-hydrate</title><author>Chitra, R. ; Thiruvenkatam, Vijay ; Choudhury, R. R. ; Hosur, M. V. ; Guru Row, T. 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N.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Conformation and structure of bis(glycyl-l-aspartic acid) oxalate 0.4-hydrate</atitle><jtitle>Acta crystallographica. Section C, Crystal structure communications</jtitle><addtitle>Acta Cryst. C</addtitle><date>2007-01</date><risdate>2007</risdate><volume>63</volume><issue>1</issue><spage>o11</spage><epage>o13</epage><pages>o11-o13</pages><issn>0108-2701</issn><eissn>1600-5759</eissn><abstract>The title bis(glycyl‐l‐aspartic acid) oxalate complex {systematic name: bis[2‐(2‐ammonioacetamido)butanedioic acid] oxalate 0.4‐hydrate}, 2C6H11N2O5+·C2O42−·4H2O, crystallizes in a triclinic space group with the planar peptide unit in a trans conformation. The asymmetric unit consists of two glycyl‐l‐aspartic acid molecules with positively charged amino groups and neutral carboxyl groups, and an oxalate dianion. The twist around the C—Cα bond indicates that both the peptide molecules adopt extended conformations, while the twist around the N—Cα bond shows that one has a folded and the other a semi‐extended state. The present complex can be described as an inclusion compound with the dipeptide molecule as the host and the oxalate anion as the guest. The usual head‐to‐tail sequence of aggregation is not observed in this complex, as is also the case with the glycyl‐l‐aspartic acid dihydrate molecule. The study of aggregation and interaction patterns in binary systems is the first step towards understanding more complex phenomena. This further leads to results that are of general interest in bimolecular aggregation.</abstract><cop>5 Abbey Square, Chester, Cheshire CH1 2HU, England</cop><pub>International Union of Crystallography</pub><pmid>17206044</pmid><doi>10.1107/S0108270106048566</doi></addata></record> |
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| subjects | Chemical bonds Chemical compounds Crystallization Crystallography Crystallography, X-Ray Dipeptides - chemistry Hydrogen Bonding Models, Molecular Molecular Conformation Oxalates - chemistry Peptides |
| title | Conformation and structure of bis(glycyl-l-aspartic acid) oxalate 0.4-hydrate |
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