BioLiP

PDB

BioLiP

PDB CCD ID:

X3V

Number of entries in BioLiP:

Chemical formula:

C18 H16 Cl N5 O3 S

InChI:

InChI=1S/C18H16ClN5O3S/c19-14-3-1-2-4-15(14)23-18(26)22-11-6-20-24(7-11)13-5-16(28-10-13)17(25)21-12-8-27-9-12/h1-7,10,12H,8-9H2,(H,21,25)(H2,22,23,26)

InChIKey:

FPVKFPPNOMNINZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c2c(cc(C(NC1COC1)=O)s2)n4ncc(NC(Nc3c(cccc3)Cl)=O)c4
CACTVS 3.385	Clc1ccccc1NC(=O)Nc2cnn(c2)c3csc(c3)C(=O)NC4COC4
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)NC(=O)Nc2cnn(c2)c3cc(sc3)C(=O)NC4COC4)Cl

Name:

4-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide

ChEMBL:

CHEMBL4753641

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).