Chemical Components in the PDB

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BS0 : Summary

Code

BS0

One-letter code

X

Molecule name

6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1~{H}-quinolin-2-one

Formula

C19 H16 N2 O2 S

Formal charge

0

Molecular weight

336.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1CCc2cc(ccc2N1)c3csc(COc4ccccc4)n3
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)OCc2nc(cs2)c3ccc4c(c3)CCC(=O)N4
Canonical SMILES CACTVS 3.385 O=C1CCc2cc(ccc2N1)c3csc(COc4ccccc4)n3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)OCc2nc(cs2)c3ccc4c(c3)CCC(=O)N4

IUPAC InChI

InChI=1S/C19H16N2O2S/c22-18-9-7-13-10-14(6-8-16(13)20-18)17-12-24-19(21-17)11-23-15-4-2-1-3-5-15/h1-6,8,10,12H,7,9,11H2,(H,20,22)

IUPAC InChI key

QXHYTMRDSBLWLI-UHFFFAOYSA-N
BS0

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-05

Last modified at

2020-03-20

Status

Released

Obsoleted

Not Assigned