BioLiP

PDB

BioLiP

PDB CCD ID:

4RM

Number of entries in BioLiP:

Chemical formula:

C20 H21 N3 O2 S

InChI:

InChI=1S/C20H21N3O2S/c1-3-15-4-6-17(7-5-15)22-20-23(12-13-25-2)19(24)18(26-20)14-16-8-10-21-11-9-16/h4-11,14H,3,12-13H2,1-2H3/b18-14-,22-20-

InChIKey:

NNYRUSJDMFVRJF-JHRGVAJVSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1N(CCOC)/C(SC1=[C@H]c2ccncc2)=N/c3ccc(cc3)CC
OpenEye OEToolkits 1.9.2	CCc1ccc(cc1)/N=C\2/N(C(=O)/C(=C/c3ccncc3)/S2)CCOC
CACTVS 3.385	CCc1ccc(cc1)N=C2SC(=Cc3ccncc3)C(=O)N2CCOC
OpenEye OEToolkits 1.9.2	CCc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccncc3)S2)CCOC
CACTVS 3.385	CCc1ccc(cc1)N=C2SC(=C\c3ccncc3)/C(=O)N2CCOC

Name:

(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one

ChEMBL:

CHEMBL3941909

ZINC:

ZINC000584904986

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).