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- ChemComp-0O2: guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrogen diphosphate) -

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Basic information

EntryDatabase: PDB chemical components / ID: 0O2
NameName: guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrogen diphosphate)

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Chemical information

Composition
Formula: C10H18N5O20P5 / Number of atoms: 58 / Formula weight: 683.14 / Formal charge: 0
Others

4qrh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0O2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QRH
History
Create componentMar 28, 2012
Other modificationNov 5, 2014
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 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3OP(=O)(O)OP(=O)(O)O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1

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InChIKey

InChI 1.03KCPMACXZAITQAX-UUOKFMHZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrogen diphosphate)
OpenEye OEToolkits 1.7.6[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-oxidanyl-2-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl] phosphono hydrogen phosphate

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