Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

KQS : Summary

Code

KQS

One-letter code

X

Molecule name

(3S)-3-(2-fluorophenyl)-N-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)methyl)butanamide)

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (3S)-3-(2-fluorophenyl)-N-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]butanamide

Formula

C18 H18 F N3 O2

Formal charge

0

Molecular weight

327.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](CC(=O)NCc1ccc2NC(=O)Nc2c1)c3ccccc3F
SMILES OpenEye OEToolkits 1.7.6 CC(CC(=O)NCc1ccc2c(c1)NC(=O)N2)c3ccccc3F
Canonical SMILES CACTVS 3.385 C[C@@H](CC(=O)NCc1ccc2NC(=O)Nc2c1)c3ccccc3F
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](CC(=O)NCc1ccc2c(c1)NC(=O)N2)c3ccccc3F

IUPAC InChI

InChI=1S/C18H18FN3O2/c1-11(13-4-2-3-5-14(13)19)8-17(23)20-10-12-6-7-15-16(9-12)22-18(24)21-15/h2-7,9,11H,8,10H2,1H3,(H,20,23)(H2,21,22,24)/t11-/m0/s1

IUPAC InChI key

JYQMTEASQYBLAO-NSHDSACASA-N
KQS

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-25

Last modified at

2015-09-18

Status

Released

Obsoleted

Not Assigned