Chemical Components in the PDB

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K4E : Summary

Code

K4E

One-letter code

X

Molecule name

N~2~-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide
OpenEye OEToolkits 1.7.6 2-[(5-chloranyl-2-methoxy-phenyl)amino]-N-[4-(2-oxidanylidene-3H-benzimidazol-1-yl)cyclohexyl]ethanamide

Formula

C22 H25 Cl N4 O3

Formal charge

0

Molecular weight

428.912 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(c(OC)cc1)NCC(=O)NC4CCC(N3c2ccccc2NC3=O)CC4
SMILES CACTVS 3.370 COc1ccc(Cl)cc1NCC(=O)N[CH]2CC[CH](CC2)N3C(=O)Nc4ccccc34
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1NCC(=O)NC2CCC(CC2)N3c4ccccc4NC3=O)Cl
Canonical SMILES CACTVS 3.370 COc1ccc(Cl)cc1NCC(=O)N[C@H]2CC[C@@H](CC2)N3C(=O)Nc4ccccc34
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1NCC(=O)NC2CCC(CC2)N3c4ccccc4NC3=O)Cl

IUPAC InChI

InChI=1S/C22H25ClN4O3/c1-30-20-11-6-14(23)12-18(20)24-13-21(28)25-15-7-9-16(10-8-15)27-19-5-3-2-4-17(19)26-22(27)29/h2-6,11-12,15-16,24H,7-10,13H2,1H3,(H,25,28)(H,26,29)/t15-,16-

IUPAC InChI key

ACLPRRFIFVCSJV-WKILWMFISA-N
K4E

wwPDB Information

Atom count

55 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-25

Last modified at

2013-05-31

Status

Released

Obsoleted

Not Assigned