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- ChemComp-SSS: N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1H-IMIDAZOL... -

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Basic information

EntryDatabase: PDB chemical components / ID: SSS
NameName: N-{[5-amino-1-(5-O-phosphono-beta-D-arabinofuranosyl)-1H-imidazol-4-yl]carbonyl}-L-aspartic acid
Synonyms: N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID

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Chemical information

Composition
Formula: C13H19N4O12P / Number of atoms: 49 / Formula weight: 454.283 / Formal charge: 0
Others

2cnv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SSS / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 2CNV
History
Create componentMay 24, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 16, 2020
Modify synonymsMar 17, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(O)CC(C(=O)O)NC(=O)c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O
CACTVS 3.341Nc1n(cnc1C(=O)N[CH](CC(O)=O)C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)NC(CC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341Nc1n(cnc1C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2O
OpenEye OEToolkits 1.5.0c1nc(c(n1[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9-,12+/m0/s1

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InChIKey

InChI 1.03NAQGHJTUZRHGAC-PSYSQGJASA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{[5-amino-1-(5-O-phosphono-beta-D-arabinofuranosyl)-1H-imidazol-4-yl]carbonyl}-L-aspartic acid
OpenEye OEToolkits 1.5.0(2S)-2-[[5-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbonylamino]butanedioic acid

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PDB entries

Showing all 2 items

PDB-2cnv:
SAICAR-synthase from Saccharomyces cerevisiae complexed SAICAR

PDB-5nxa:
Crystal structure of Neanderthal Adenylosuccinate Lyase (ADSL)in complex with its products AICAR and fumarate

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