BioLiP

PDB

BioLiP

PDB CCD ID:

6P2

Number of entries in BioLiP:

Chemical formula:

C18 H19 N3 O S

InChI:

InChI=1S/C18H19N3OS/c1-11-17(23-12(2)19-11)15-10-16(21-20-15)18(8-9-18)13-4-6-14(22-3)7-5-13/h4-7,10H,8-9H2,1-3H3,(H,20,21)

InChIKey:

ONGUVGXZNLWDHM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	Cc1c(sc(n1)C)c2cc(n[nH]2)C3(CC3)c4ccc(cc4)OC
CACTVS 3.385	COc1ccc(cc1)C2(CC2)c3cc([nH]n3)c4sc(C)nc4C
ACDLabs 12.01	C2C(c1ccc(OC)cc1)(C2)c4cc(c3sc(nc3C)C)nn4

Name:

5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole

ChEMBL:

CHEMBL4755152

ZINC:

ZINC000584904761

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).