Chemical Components in the PDB

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04L : Summary

Code

04L

One-letter code

X

Molecule name

2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide
OpenEye OEToolkits 1.7.0 2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide

Formula

C29 H23 N5 O2

Formal charge

0

Molecular weight

473.525 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(\C=C\c1ccccc1)Nc2cc(c(cc2)C)C(=O)Nc4cc5nc(c3ccccc3)nc5nc4
SMILES CACTVS 3.370 Cc1ccc(NC(=O)C=Cc2ccccc2)cc1C(=O)Nc3cnc4[nH]c(nc4c3)c5ccccc5
SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1C(=O)Nc2cc3c([nH]c(n3)c4ccccc4)nc2)NC(=O)C=Cc5ccccc5
Canonical SMILES CACTVS 3.370 Cc1ccc(NC(=O)/C=C/c2ccccc2)cc1C(=O)Nc3cnc4[nH]c(nc4c3)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1C(=O)Nc2cc3c([nH]c(n3)c4ccccc4)nc2)NC(=O)/C=C/c5ccccc5

IUPAC InChI

InChI=1S/C29H23N5O2/c1-19-12-14-22(31-26(35)15-13-20-8-4-2-5-9-20)16-24(19)29(36)32-23-17-25-28(30-18-23)34-27(33-25)21-10-6-3-7-11-21/h2-18H,1H3,(H,31,35)(H,32,36)(H,30,33,34)/b15-13+

IUPAC InChI key

ZNIFXENZPBLKBE-FYWRMAATSA-N
04L

wwPDB Information

Atom count

59 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned