BioLiP

PDB

BioLiP

PDB CCD ID:

D46

Number of entries in BioLiP:

Chemical formula:

C20 H19 Cl N4 O2 S2

InChI:

InChI=1S/C20H19ClN4O2S2/c1-25-9-8-14-16(11-25)29-20(24-14)19(27)23-13-5-3-2-4-12(13)10-22-18(26)15-6-7-17(21)28-15/h2-7H,8-11H2,1H3,(H,22,26)(H,23,27)

InChIKey:

LMUFNFLXBDOGET-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CN1CCc2c(sc(n2)C(=O)Nc3ccccc3CNC(=O)c4ccc(s4)Cl)C1
OpenEye OEToolkits 1.7.2	C[N@@]1CCc2c(sc(n2)C(=O)Nc3ccccc3CNC(=O)c4ccc(s4)Cl)C1
CACTVS 3.370	CN1CCc2nc(sc2C1)C(=O)Nc3ccccc3CNC(=O)c4sc(Cl)cc4
ACDLabs 12.01	Clc1sc(cc1)C(=O)NCc2ccccc2NC(=O)c3nc4c(s3)CN(CC4)C

Name:

N-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)phenyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

ChEMBL:

CHEMBL1681798

ZINC:

ZINC000043198287

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).