Chemical Components in the PDB

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GAV : Summary

Code

GAV

One-letter code

X

Molecule name

GUANOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-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

Formula

C10 H16 N5 O13 P3 S

Formal charge

0

Molecular weight

539.246 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OP(=O)(S)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
SMILES CACTVS 3.370 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](S)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1C3C(C(C(O3)COP(=O)(OP(=O)(O)OP(=O)(O)O)S)O)O)N=C(NC2=O)N
Canonical SMILES CACTVS 3.370 NC1=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
Canonical SMILES OpenEye OEToolkits 1.7.6 c1nc2c(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

IUPAC InChI

InChI=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

IUPAC InChI key

YRUWXBKVSXSSGS-KIOICMOXSA-N
GAV

wwPDB Information

Atom count

48 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-05-15

Last modified at

2012-02-17

Status

Released

Obsoleted

Not Assigned