Chemical Components in the PDB

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CII : Summary

Code

CII

One-letter code

X

Molecule name

N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide
OpenEye OEToolkits 1.5.0 N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]cyclohexanecarboxamide

Formula

C17 H25 N3 O2

Formal charge

0

Molecular weight

303.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1ccncc1)C(NC(=O)C2CCCCC2)C(C)C
SMILES CACTVS 3.341 CC(C)[CH](NC(=O)C1CCCCC1)C(=O)Nc2ccncc2
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(C(=O)Nc1ccncc1)NC(=O)C2CCCCC2
Canonical SMILES CACTVS 3.341 CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)Nc2ccncc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@@H](C(=O)Nc1ccncc1)NC(=O)C2CCCCC2

IUPAC InChI

InChI=1S/C17H25N3O2/c1-12(2)15(17(22)19-14-8-10-18-11-9-14)20-16(21)13-6-4-3-5-7-13/h8-13,15H,3-7H2,1-2H3,(H,20,21)(H,18,19,22)/t15-/m0/s1

IUPAC InChI key

VYLDPSVXLWTIAJ-HNNXBMFYSA-N
CII

wwPDB Information

Atom count

47 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned