Chemical Components in the PDB

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9F9 : Summary

Code

9F9

One-letter code

X

Molecule name

N-[1,3-dimethyl-2-oxo-6-(piperidin-1-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methoxybenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[1,3-dimethyl-2-oxo-6-(piperidin-1-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methoxybenzamide
OpenEye OEToolkits 1.7.6 N-(1,3-dimethyl-2-oxidanylidene-6-piperidin-1-yl-benzimidazol-5-yl)-2-methoxy-benzamide

Formula

C22 H26 N4 O3

Formal charge

0

Molecular weight

394.467 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccccc1OC)Nc2cc4c(cc2N3CCCCC3)N(C(=O)N4C)C
SMILES CACTVS 3.385 COc1ccccc1C(=O)Nc2cc3N(C)C(=O)N(C)c3cc2N4CCCCC4
SMILES OpenEye OEToolkits 1.7.6 CN1c2cc(c(cc2N(C1=O)C)N3CCCCC3)NC(=O)c4ccccc4OC
Canonical SMILES CACTVS 3.385 COc1ccccc1C(=O)Nc2cc3N(C)C(=O)N(C)c3cc2N4CCCCC4
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1c2cc(c(cc2N(C1=O)C)N3CCCCC3)NC(=O)c4ccccc4OC

IUPAC InChI

InChI=1S/C22H26N4O3/c1-24-18-13-16(23-21(27)15-9-5-6-10-20(15)29-3)17(26-11-7-4-8-12-26)14-19(18)25(2)22(24)28/h5-6,9-10,13-14H,4,7-8,11-12H2,1-3H3,(H,23,27)

IUPAC InChI key

LTUGYAOMCKNTGG-UHFFFAOYSA-N
9F9

wwPDB Information

Atom count

55 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-30

Last modified at

2014-09-12

Status

Released

Obsoleted

Not Assigned