Chemical Components in the PDB

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EV4 : Summary

Code

EV4

One-letter code

X

Molecule name

4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide
OpenEye OEToolkits 1.7.0 4-(2-azanyl-5-chloro-benzimidazol-1-yl)-N-cyclohexyl-N-methyl-butanamide

Formula

C18 H25 Cl N4 O

Formal charge

0

Molecular weight

348.87 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc2nc(N)n(c2cc1)CCCC(=O)N(C3CCCCC3)C
SMILES CACTVS 3.370 CN(C1CCCCC1)C(=O)CCCn2c(N)nc3cc(Cl)ccc23
SMILES OpenEye OEToolkits 1.7.0 CN(C1CCCCC1)C(=O)CCCn2c3ccc(cc3nc2N)Cl
Canonical SMILES CACTVS 3.370 CN(C1CCCCC1)C(=O)CCCn2c(N)nc3cc(Cl)ccc23
Canonical SMILES OpenEye OEToolkits 1.7.0 CN(C1CCCCC1)C(=O)CCCn2c3ccc(cc3nc2N)Cl

IUPAC InChI

InChI=1S/C18H25ClN4O/c1-22(14-6-3-2-4-7-14)17(24)8-5-11-23-16-10-9-13(19)12-15(16)21-18(23)20/h9-10,12,14H,2-8,11H2,1H3,(H2,20,21)

IUPAC InChI key

UIWHCBCBZBYNDS-UHFFFAOYSA-N
EV4

wwPDB Information

Atom count

49 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-05-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned