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- ChemComp-1C4: (2S)-2-({(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1C4
NameName: (2S)-2-({(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,20-trioxo-2,4,6-trioxa-18-thia- ...Name: (2S)-2-({(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,20-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicosan-20-yl}amino)pentanedioic acid (non-preferred name)

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Chemical information

Composition
Formula: C28H45N8O21P3S / Number of atoms: 106 / Formula weight: 954.684 / Formal charge: 0
Others

4i49

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1C4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4I49
History
Create componentNov 30, 2012
Initial releaseJan 4, 2013
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01O=C(O)C(NC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCC(=O)O
CACTVS 3.370CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCC(=O)N[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)NC(CCC(=O)O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)N[C@@H](CCC(=O)O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C28H45N8O21P3S/c1-28(2,22(42)25(43)31-6-5-16(37)30-7-8-61-10-17(38)35-14(27(44)45)3-4-18(39)40)11-54-60(51,52)57-59(49,50)53-9-15-21(56-58(46,47)48)20(41)26(55-15)36-13-34-19-23(29)32-12-33-24(19)36/h12-15,20-22,26,41-42H,3-11H2,1-2H3,(H,30,37)(H,31,43)(H,35,38)(H,39,40)(H,44,45)(H,49,50)(H,51,52)(H2,29,32,33)(H2,46,47,48)/t14-,15+,20+,21+,22-,26+/m0/s1

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InChIKey

InChI 1.03WCWCYRFADJEDNS-NOTSHUFBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-({(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,20-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicosan-20-yl}amino)pentanedioic acid (non-preferred name)
OpenEye OEToolkits 1.7.6(2S)-2-[2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]ethanoylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-4i49:
Structure of ngNAGS bound with bisubstrate analog CoA-NAG

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