Chemical Components in the PDB

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6CG : Summary

Code

6CG

One-letter code

X

Molecule name

5'-S-phosphono-5'-thioguanosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-S-phosphono-5'-thioguanosine
OpenEye OEToolkits 2.0.4 [(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylphosphonic acid

Formula

C10 H14 N5 O7 P S

Formal charge

0

Molecular weight

379.286 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C=2(Nc1n(cnc1C(N=2)=O)C3C(C(C(CSP(O)(O)=O)O3)O)O)N
SMILES CACTVS 3.385 NC1=NC(=O)c2ncn([CH]3O[CH](CS[P](O)(O)=O)[CH](O)[CH]3O)c2N1
SMILES OpenEye OEToolkits 2.0.4 c1nc2c(n1C3C(C(C(O3)CSP(=O)(O)O)O)O)NC(=NC2=O)N
Canonical SMILES CACTVS 3.385 NC1=NC(=O)c2ncn([C@@H]3O[C@H](CS[P](O)(O)=O)[C@@H](O)[C@H]3O)c2N1
Canonical SMILES OpenEye OEToolkits 2.0.4 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSP(=O)(O)O)O)O)NC(=NC2=O)N

IUPAC InChI

InChI=1S/C10H14N5O7PS/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-24-23(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

IUPAC InChI key

GPKODAQOVIGWBY-UUOKFMHZSA-N
6CG

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-10

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned