BioLiP

PDB

BioLiP

PDB CCD ID:

KQ0

Number of entries in BioLiP:

Chemical formula:

C18 H19 N3 O S

InChI:

InChI=1S/C18H19N3OS/c1-22-15-6-4-14(5-7-15)18(8-9-18)19-11-13-12-20-21-17(13)16-3-2-10-23-16/h2-7,10,12,19H,8-9,11H2,1H3,(H,20,21)

InChIKey:

CXRMCTBDMZVPNE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)C2(CC2)NCc3c[nH]nc3c4cccs4
CACTVS 3.385	COc1ccc(cc1)C2(CC2)NCc3c[nH]nc3c4sccc4

Name:

1-(4-methoxyphenyl)-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)methyl]cyclopropan-1-amine

ZINC:

ZINC000012117037

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).