BioLiP

PDB

BioLiP

PDB CCD ID:

H21

Number of entries in BioLiP:

Chemical formula:

C20 H14 Cl F N6 O3 S

InChI:

InChI=1S/C20H14ClFN6O3S/c21-16-7-6-15(32-16)19(31)25-20-23-11-27(26-20)10-17(29)24-14-5-4-12(9-13(14)22)28-8-2-1-3-18(28)30/h1-9,11H,10H2,(H,24,29)(H,25,26,31)

InChIKey:

KAUVVMPQUJSRIS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)Cn3cnc(n3)NC(=O)c4ccc(s4)Cl
ACDLabs 10.04	O=C(Nc1ncn(n1)CC(=O)Nc3ccc(N2C=CC=CC2=O)cc3F)c4sc(Cl)cc4
CACTVS 3.341	Fc1cc(ccc1NC(=O)Cn2cnc(NC(=O)c3sc(Cl)cc3)n2)N4C=CC=CC4=O

Name:

5-chloro-N-[1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide

ChEMBL:

CHEMBL564248

ZINC:

ZINC000035821322

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).