Chemical Components in the PDB

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9N7 : Summary

Code

9N7

One-letter code

X

Molecule name

4-{[(2S)-2-cyclohexyl-2-{5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]-1H-benzimidazol-1-yl}acetyl]amino}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(2S)-2-cyclohexyl-2-{5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]-1H-benzimidazol-1-yl}acetyl]amino}benzoic acid
OpenEye OEToolkits 2.0.6 4-[[(2~{S})-2-[5,6-bis(fluoranyl)-2-[4-(1,3-thiazol-2-yl)phenyl]benzimidazol-1-yl]-2-cyclohexyl-ethanoyl]amino]benzoic acid

Formula

C31 H26 F2 N4 O3 S

Formal charge

0

Molecular weight

572.625 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1(c4cc(F)c(cc4nc1c2ccc(cc2)c3nccs3)F)C(C(=O)Nc5ccc(cc5)C(O)=O)C6CCCCC6
SMILES CACTVS 3.385 OC(=O)c1ccc(NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(cc5)c6sccn6)cc1
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)Nc5ccc(cc5)C(=O)O)F)F)c6nccs6
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(cc5)c6sccn6)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)Nc5ccc(cc5)C(=O)O)F)F)c6nccs6

IUPAC InChI

InChI=1S/C31H26F2N4O3S/c32-23-16-25-26(17-24(23)33)37(28(36-25)19-6-8-20(9-7-19)30-34-14-15-41-30)27(18-4-2-1-3-5-18)29(38)35-22-12-10-21(11-13-22)31(39)40/h6-18,27H,1-5H2,(H,35,38)(H,39,40)/t27-/m0/s1

IUPAC InChI key

DUGIQUVAQZHWSE-MHZLTWQESA-N
9N7

wwPDB Information

Atom count

67 (41 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