Chemical Components in the PDB

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9KY : Summary

Code

9KY

One-letter code

X

Molecule name

(2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-1-yl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-1-yl}acetamide
OpenEye OEToolkits 2.0.6 (2~{S})-~{N},2-dicyclohexyl-2-[2-[4-(hydroxymethyl)phenyl]benzimidazol-1-yl]ethanamide

Formula

C28 H35 N3 O2

Formal charge

0

Molecular weight

445.596 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3c5c(n(C(C(NC1CCCCC1)=O)C2CCCCC2)c3c4ccc(cc4)CO)cccc5
SMILES CACTVS 3.385 OCc1ccc(cc1)c2nc3ccccc3n2[CH](C4CCCCC4)C(=O)NC5CCCCC5
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)nc(n2C(C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)CO
Canonical SMILES CACTVS 3.385 OCc1ccc(cc1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)nc(n2[C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)CO

IUPAC InChI

InChI=1S/C28H35N3O2/c32-19-20-15-17-22(18-16-20)27-30-24-13-7-8-14-25(24)31(27)26(21-9-3-1-4-10-21)28(33)29-23-11-5-2-6-12-23/h7-8,13-18,21,23,26,32H,1-6,9-12,19H2,(H,29,33)/t26-/m0/s1

IUPAC InChI key

VNQAIQZVCULCDE-SANMLTNESA-N
9KY

wwPDB Information

Atom count

68 (33 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