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- ChemComp-38V: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-azany... -

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Basic information

EntryDatabase: PDB chemical components / ID: 38V
NameName: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy- ...Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid

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Chemical information

Composition
Formula: C21H30N10O19P4 / Number of atoms: 84 / Formula weight: 850.414 / Formal charge: 0
Others

4ty0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 38V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TY0
History
Create componentJul 9, 2014
Initial releaseAug 13, 2014
Modify descriptorSep 5, 2014
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

CACTVS 3.385NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](O[CH]4CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O)c2N1
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5NC(=NC6=O)N)O)O)O)N

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)c2N1
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5NC(=NC6=O)N)O)O)O)N

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InChI

InChI 1.03InChI=1S/C21H30N10O19P4/c22-15-9-16(25-3-24-15)30(4-26-9)20-13(34)14(8(48-20)2-45-51(36,37)6-52(38,39)50-53(40,41)42)49-54(43,44)46-1-7-11(32)12(33)19(47-7)31-5-27-10-17(31)28-21(23)29-18(10)35/h3-5,7-8,11-14,19-20,32-34H,1-2,6H2,(H,36,37)(H,38,39)(H,43,44)(H2,22,24,25)(H2,40,41,42)(H3,23,28,29,35)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

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InChIKey

InChI 1.03QFHKDAVOJDVDDK-XPWFQUROSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.2[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid

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PDB entries

Showing all 1 items

PDB-4ty0:
Crystal structure of Vibrio cholerae DncV cyclic AMP-GMP synthase in complex with linear intermediate 5' pppA(3',5')pG

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