BioLiP

PDB

BioLiP

PDB CCD ID:

YA0

Number of entries in BioLiP:

Chemical formula:

C20 H18 N2 O2 S

InChI:

InChI=1S/C20H18N2O2S/c23-19-18(25-20(21-19)22-12-4-5-13-22)14-15-8-10-17(11-9-15)24-16-6-2-1-3-7-16/h1-3,6-11,14H,4-5,12-13H2

InChIKey:

ZNCNWNBJDFDULT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C\1N=C(SC\1=C\c2ccc(Oc3ccccc3)cc2)N4CCCC4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)Oc2ccc(cc2)/C=C\3/C(=O)N=C(S3)N4CCCC4
CACTVS 3.385	O=C1N=C(SC1=Cc2ccc(Oc3ccccc3)cc2)N4CCCC4
ACDLabs 12.01	O=C1N=C(S\C1=C/c1ccc(Oc2ccccc2)cc1)N1CCCC1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)Oc2ccc(cc2)C=C3C(=O)N=C(S3)N4CCCC4

Name:

(5Z)-5-[(4-phenoxyphenyl)methylidene]-2-(pyrrolidin-1-yl)-1,3-thiazol-4(5H)-one

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).