BioLiP

PDB

BioLiP

PDB CCD ID:

3Z4

Number of entries in BioLiP:

Chemical formula:

C32 H27 N5 O2 S

InChI:

InChI=1S/C32H27N5O2S/c1-19-14-16-23(28(33)26(19)21-15-17-24-25(18-21)40-32(34-2)35-24)30(38)27-29(20-10-6-4-7-11-20)36(3)37(31(27)39)22-12-8-5-9-13-22/h4-18H,33H2,1-3H3,(H,34,35)

InChIKey:

XUIZYNXJUPSUNY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1sc2cc(ccc2n1)c3c(C)ccc(c3N)C(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccccc6
OpenEye OEToolkits 1.9.2	Cc1ccc(c(c1c2ccc3c(c2)sc(n3)NC)N)C(=O)C4=C(N(N(C4=O)c5ccccc5)C)c6ccccc6
ACDLabs 12.01	O=C3N(c1ccccc1)N(C(c2ccccc2)=C3C(=O)c6ccc(c(c4ccc5nc(sc5c4)NC)c6N)C)C

Name:

4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one

ChEMBL:

CHEMBL3407857

ZINC:

ZINC000223063093

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).