Chemical Components in the PDB

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C2R : Summary

Code

C2R

One-letter code

X

Molecule name

5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID

Synonyms

CAIR
4-CARBOXY-5-AMINOIMIDAZOLE RIBONUCLEOTIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid
OpenEye OEToolkits 1.5.0 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylic acid

Formula

C9 H14 N3 O9 P

Formal charge

0

Molecular weight

339.196 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O
SMILES CACTVS 3.341 Nc1n(cnc1C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.5.0 c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)O
Canonical SMILES CACTVS 3.341 Nc1n(cnc1C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)O

IUPAC InChI

InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1

IUPAC InChI key

XFVULMDJZXYMSG-ZIYNGMLESA-N
C2R

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-04-25

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned