Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PCG : Summary

Code

PCG

One-letter code

X

Molecule name

CYCLIC GUANOSINE MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one
OpenEye OEToolkits 1.5.0 2-amino-9-[(4R,6S,7R,8R)-4,7-dihydroxy-4-oxo-3,5,9-trioxa-4$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]-1H-purin-6-one

Formula

C10 H12 N5 O7 P

Formal charge

0

Molecular weight

345.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C4NC(=Nc1c4ncn1C3OC2COP(=O)(OC2C3O)O)N
SMILES CACTVS 3.341 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1C3C(C4C(O3)COP(=O)(O4)O)O)N=C(NC2=O)N
Canonical SMILES CACTVS 3.341 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1[C@H]3[C@@H]([C@H]4C(O3)CO[P@](=O)(O4)O)O)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1

IUPAC InChI key

ZOOGRGPOEVQQDX-UUOKFMHZSA-N
PCG

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned