BioLiP

PDB

BioLiP

PDB CCD ID:

A1BYF

Number of entries in BioLiP:

Chemical formula:

C16 H21 N5 O S

InChI:

InChI=1S/C16H21N5OS/c22-16(18-8-15-19-14(9-23-15)11-3-4-11)13-5-12(20-21-13)7-17-6-10-1-2-10/h5,9-11,17H,1-4,6-8H2,(H,18,22)(H,20,21)

InChIKey:

SFATUIRQTKFPPJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c([nH]nc1C(=O)NCc2nc(cs2)C3CC3)CNCC4CC4
CACTVS 3.385	O=C(NCc1scc(n1)C2CC2)c3cc(CNCC4CC4)[nH]n3
ACDLabs 14.52	O=C(NCc1nc(cs1)C1CC1)c1cc(CNCC2CC2)[NH]n1

Name:

5-{[(cyclopropylmethyl)amino]methyl}-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

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).