BioLiP

PDB

BioLiP

PDB CCD ID:

N6O

Number of entries in BioLiP:

Chemical formula:

C19 H16 Cl F N4 O2

InChI:

InChI=1S/C19H16ClFN4O2/c20-12-5-3-4-11(8-12)16(9-17(22)26)24-19(27)14-10-23-25-18(14)13-6-1-2-7-15(13)21/h1-8,10,16H,9H2,(H2,22,26)(H,23,25)(H,24,27)/t16-/m0/s1

InChIKey:

IURDZXWYYGBBOU-INIZCTEOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1cccc(c1)C(CC(N)=O)NC(=O)c1c[NH]nc1c1ccccc1F
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)c2c(c[nH]n2)C(=O)NC(CC(=O)N)c3cccc(c3)Cl)F
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)c2c(c[nH]n2)C(=O)N[C@@H](CC(=O)N)c3cccc(c3)Cl)F
CACTVS 3.385	NC(=O)C[CH](NC(=O)c1c[nH]nc1c2ccccc2F)c3cccc(Cl)c3
CACTVS 3.385	NC(=O)C[C@H](NC(=O)c1c[nH]nc1c2ccccc2F)c3cccc(Cl)c3

Name:

(3P)-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-(2-fluorophenyl)-1H-pyrazole-4-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).