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- ChemComp-GTP: GUANOSINE-5'-TRIPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: GTP
NameName: guanosine-5'-triphosphate
CommentGTP, energy-carrying molecule*YM

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Chemical information

Composition
Formula: C10H16N5O14P3 / Number of atoms: 48 / Formula weight: 523.18 / Formal charge: 0
Others

1qra

G

Type: NON-POLYMER / PDB classification: HETAIN / One letter code: G / Three letter code: GTP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1QRA / Parent comp.: G
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify linking typeMar 22, 2013
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)C3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.370NC1=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)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

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InChIKey

InChI 1.03XKMLYUALXHKNFT-UUOKFMHZSA-N

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SYSTEMATIC NAME

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

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