Chemical Components in the PDB

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9NP : Summary

Code

9NP

One-letter code

X

Molecule name

(2S)-N,2-dicyclohexyl-2-{2-[4-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazol-1-yl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-N,2-dicyclohexyl-2-{2-[4-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazol-1-yl}acetamide
OpenEye OEToolkits 2.0.6 (2~{S})-~{N},2-dicyclohexyl-2-[2-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzimidazol-1-yl]ethanamide

Formula

C28 H33 N7 O

Formal charge

0

Molecular weight

483.608 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n4c1c(cccc1)n(C(C(=O)NC2CCCCC2)C3CCCCC3)c4c6ccc(c5nnnn5)cc6
SMILES CACTVS 3.385 O=C(NC1CCCCC1)[CH](C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5)c6[nH]nnn6
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)nc(n2C(C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)c6[nH]nnn6
Canonical SMILES CACTVS 3.385 O=C(NC1CCCCC1)[C@H](C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5)c6[nH]nnn6
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)nc(n2[C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)c6[nH]nnn6

IUPAC InChI

InChI=1S/C28H33N7O/c36-28(29-22-11-5-2-6-12-22)25(19-9-3-1-4-10-19)35-24-14-8-7-13-23(24)30-27(35)21-17-15-20(16-18-21)26-31-33-34-32-26/h7-8,13-19,22,25H,1-6,9-12H2,(H,29,36)(H,31,32,33,34)/t25-/m0/s1

IUPAC InChI key

WMTZCRYRUZAGRY-VWLOTQADSA-N
9NP

wwPDB Information

Atom count

69 (36 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