Chemical Components in the PDB

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9ND : Summary

Code

9ND

One-letter code

X

Molecule name

(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-phenylacetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-phenylacetamide
OpenEye OEToolkits 2.0.6 (2~{S})-2-[2-(4-chlorophenyl)-5,6-bis(fluoranyl)benzimidazol-1-yl]-2-cyclohexyl-~{N}-phenyl-ethanamide

Formula

C27 H24 Cl F2 N3 O

Formal charge

0

Molecular weight

479.949 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3(C(C(=O)Nc1ccccc1)C2CCCCC2)c5cc(c(F)cc5nc3c4ccc(cc4)Cl)F
SMILES CACTVS 3.385 Fc1cc2nc(n([CH](C3CCCCC3)C(=O)Nc4ccccc4)c2cc1F)c5ccc(Cl)cc5
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)NC(=O)C(C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F
Canonical SMILES CACTVS 3.385 Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)Nc4ccccc4)c2cc1F)c5ccc(Cl)cc5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)NC(=O)[C@H](C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F

IUPAC InChI

InChI=1S/C27H24ClF2N3O/c28-19-13-11-18(12-14-19)26-32-23-15-21(29)22(30)16-24(23)33(26)25(17-7-3-1-4-8-17)27(34)31-20-9-5-2-6-10-20/h2,5-6,9-17,25H,1,3-4,7-8H2,(H,31,34)/t25-/m0/s1

IUPAC InChI key

ARWUUCFDBAFWCD-VWLOTQADSA-N
9ND

wwPDB Information

Atom count

58 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-19

Last modified at

2017-06-30

Status

Released

Obsoleted

Not Assigned