Chemical Components in the PDB

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IMO : Summary

Code

IMO

One-letter code

X

Molecule name

6-O-PHOSPHORYL INOSINE MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-(phosphonooxy)-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine
OpenEye OEToolkits 1.5.0 [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl] dihydrogen phosphate

Formula

C10 H14 N4 O11 P2

Formal charge

0

Molecular weight

428.186 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)Oc3ncnc1c3ncn1C2OC(C(O)C2O)COP(=O)(O)O
SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(O[P](O)(O)=O)ncnc23
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(c(n1)OP(=O)(O)O)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.341 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(O[P](O)(O)=O)ncnc23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(c(n1)OP(=O)(O)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C10H14N4O11P2/c15-6-4(1-23-26(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)25-27(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

IUPAC InChI key

RXRZOKQPANIEDW-KQYNXXCUSA-N
IMO

wwPDB Information

Atom count

41 (27 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