Chemical Components in the PDB

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C6G : Summary

Code

C6G

One-letter code

G

Molecule name

6-(carboxymethoxy)-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(carboxymethoxy)-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-2-amine
OpenEye OEToolkits 1.7.6 2-[2-azanyl-9-[(2R,4S,5R)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]oxyethanoic acid

Formula

C12 H16 N5 O9 P

Formal charge

0

Molecular weight

405.257 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)COc3nc(nc1c3ncn1C2OC(C(O)C2)COP(=O)(O)O)N
SMILES CACTVS 3.370 Nc1nc(OCC(O)=O)c2ncn([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c2n1
SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)nc(nc2OCC(=O)O)N
Canonical SMILES CACTVS 3.370 Nc1nc(OCC(O)=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c2n1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)nc(nc2OCC(=O)O)N

IUPAC InChI

InChI=1S/C12H16N5O9P/c13-12-15-10-9(11(16-12)24-3-8(19)20)14-4-17(10)7-1-5(18)6(26-7)2-25-27(21,22)23/h4-7,18H,1-3H2,(H,19,20)(H2,13,15,16)(H2,21,22,23)/t5-,6+,7+/m0/s1

IUPAC InChI key

HZVGFAJHLDXTMX-RRKCRQDMSA-N
C6G

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DG

Defined at

2012-04-28

Last modified at

2012-06-15

Status

Released

Obsoleted

Not Assigned