Chemical Components in the PDB

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BNQ : Summary

Code

BNQ

One-letter code

X

Molecule name

~{N}-(1,3-benzothiazol-2-yl)-3,3-diphenyl-propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-(1,3-benzothiazol-2-yl)-3,3-diphenyl-propanamide

Formula

C22 H18 N2 O S

Formal charge

0

Molecular weight

358.456 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(CC(c1ccccc1)c2ccccc2)Nc3sc4ccccc4n3
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(CC(=O)Nc2nc3ccccc3s2)c4ccccc4
Canonical SMILES CACTVS 3.385 O=C(CC(c1ccccc1)c2ccccc2)Nc3sc4ccccc4n3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(CC(=O)Nc2nc3ccccc3s2)c4ccccc4

IUPAC InChI

InChI=1S/C22H18N2OS/c25-21(24-22-23-19-13-7-8-14-20(19)26-22)15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,18H,15H2,(H,23,24,25)

IUPAC InChI key

GYQWKTIZRYVFEM-UHFFFAOYSA-N
BNQ

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-11

Last modified at

2018-08-24

Status

Released

Obsoleted

Not Assigned