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- ChemComp-GAV: GUANOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: GAV
NameName: guanosine-5'-rp-alpha-thio-triphosphate

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Chemical information

Composition
Formula: C10H16N5O13P3S / Number of atoms: 48 / Formula weight: 539.246 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: GAV / Ideal coordinates details: Corina
History
Create componentMay 15, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify internal typeFeb 17, 2012
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)(S)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](S)(=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)(OP(=O)(O)OP(=O)(O)O)S)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@](S)(=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[P@@](=O)(O)OP(=O)(O)O)S)O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-31(24,32)28-30(22,23)27-29(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,32)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-,31-/m1/s1

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InChIKey

InChI 1.03YRUWXBKVSXSSGS-KIOICMOXSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(R)-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}(sulfanyl)phosphoryl]guanosine
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-sulfanyl-phosphoryl] phosphono hydrogen phosphate

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PDB entries

Showing all 4 items

PDB-2v0n:
ACTIVATED RESPONSE REGULATOR PLED IN COMPLEX WITH C-DIGMP AND GTP- ALPHA-S

PDB-4h54:
Crystal structure of the diguanylate cyclase DgcZ

PDB-4isz:
RNA ligase RtcB in complex with GTP alphaS and Mn(II)

PDB-4zvf:
Crystal structure of GGDEF domain of the E. coli DosC - form II (GTP-alpha-S-bound)

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