Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

G2C : Summary

Code

G2C

One-letter code

X

Molecule name

2'-deoxy-5'-O-[(S)-{[(R)-[dichloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine

Systematic names

ProgramVersionName
ACDLabs 11.02 2'-deoxy-5'-O-[(S)-{[(R)-[dichloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
OpenEye OEToolkits 1.6.1 [[[[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-dichloro-methyl]phosphonic acid

Formula

C11 H16 Cl2 N5 O12 P3

Formal charge

0

Molecular weight

574.098 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=P(O)(O)C(Cl)(Cl)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
SMILES CACTVS 3.352 NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O)O3
SMILES OpenEye OEToolkits 1.7.0 c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)N=C(NC2=O)N
Canonical SMILES CACTVS 3.352 NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O)O3
Canonical SMILES OpenEye OEToolkits 1.7.0 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(C(P(=O)(O)O)(Cl)Cl)O)O)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C11H16Cl2N5O12P3/c12-11(13,31(21,22)23)32(24,25)30-33(26,27)28-2-5-4(19)1-6(29-5)18-3-15-7-8(18)16-10(14)17-9(7)20/h3-6,19H,1-2H2,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,16,17,20)/t4-,5+,6+/m0/s1

IUPAC InChI key

FJDLJIOCZHPQHU-KVQBGUIXSA-N
G2C

wwPDB Information

Atom count

49 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned