Chemical Components in the PDB

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IQO : Summary

Code

IQO

One-letter code

X

Molecule name

1-(1-(4-(7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-yl)benzyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one

Synonyms

1-{1-[4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)benzyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{1-[4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)benzyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one
OpenEye OEToolkits 1.7.0 3-[1-[[4-(7-phenyl-3H-imidazo[4,5-g]quinoxalin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

Formula

C34 H29 N7 O

Formal charge

0

Molecular weight

551.64 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2Nc1ccccc1N2C8CCN(Cc7ccc(c4nc6c(nc4c3ccccc3)cc5ncnc5c6)cc7)CC8
SMILES CACTVS 3.370 O=C1Nc2ccccc2N1C3CCN(CC3)Cc4ccc(cc4)c5nc6cc7[nH]cnc7cc6nc5c8ccccc8
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)c2c(nc3cc4c(cc3n2)nc[nH]4)c5ccc(cc5)CN6CCC(CC6)N7c8ccccc8NC7=O
Canonical SMILES CACTVS 3.370 O=C1Nc2ccccc2N1C3CCN(CC3)Cc4ccc(cc4)c5nc6cc7[nH]cnc7cc6nc5c8ccccc8
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)c2c(nc3cc4c(cc3n2)nc[nH]4)c5ccc(cc5)CN6CCC(CC6)N7c8ccccc8NC7=O

IUPAC InChI

InChI=1S/C34H29N7O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33/h1-13,18-19,21,25H,14-17,20H2,(H,35,36)(H,39,42)

IUPAC InChI key

BIWGYFZAEWGBAL-UHFFFAOYSA-N
IQO

wwPDB Information

Atom count

71 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-05

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned