Chemical Components in the PDB

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O91 : Summary

Code

O91

One-letter code

X

Molecule name

[2-(4-methylphenyl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 [2-(4-methylphenyl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
OpenEye OEToolkits 2.0.7 [2-(4-methylphenyl)-1~{H}-imidazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone

Formula

C20 H20 N2 O4

Formal charge

0

Molecular weight

352.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(OC)c(c(cc1C(=O)c2cnc(n2)c3ccc(cc3)C)OC)OC
SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3ccc(C)cc3
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)c2[nH]cc(n2)C(=O)c3cc(c(c(c3)OC)OC)OC
Canonical SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3ccc(C)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)c2[nH]cc(n2)C(=O)c3cc(c(c(c3)OC)OC)OC

IUPAC InChI

InChI=1S/C20H20N2O4/c1-12-5-7-13(8-6-12)20-21-11-15(22-20)18(23)14-9-16(24-2)19(26-4)17(10-14)25-3/h5-11H,1-4H3,(H,21,22)

IUPAC InChI key

NQHVDNDKHQBFKP-UHFFFAOYSA-N
O91

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-18

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned