BioLiP

PDB

BioLiP

PDB CCD ID:

A1B8O

Number of entries in BioLiP:

Chemical formula:

C18 H15 Cl N4 O3

InChI:

InChI=1S/C18H15ClN4O3/c1-20-17(24)16(13-4-10(19)5-15-14(13)7-21-23-15)22-11-3-2-9-8-26-18(25)12(9)6-11/h2-7,16,22H,8H2,1H3,(H,20,24)(H,21,23)/t16-/m1/s1

InChIKey:

HNZZZCIGBNYXEQ-MRXNPFEDSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Clc1cc(c2cn[NH]c2c1)C(Nc1cc2C(=O)OCc2cc1)C(=O)NC
CACTVS 3.385	CNC(=O)[CH](Nc1ccc2COC(=O)c2c1)c3cc(Cl)cc4[nH]ncc34
CACTVS 3.385	CNC(=O)[C@H](Nc1ccc2COC(=O)c2c1)c3cc(Cl)cc4[nH]ncc34
OpenEye OEToolkits 3.1.0.0	CNC(=O)C(c1cc(cc2c1cn[nH]2)Cl)Nc3ccc4c(c3)C(=O)OC4
OpenEye OEToolkits 3.1.0.0	CNC(=O)[C@@H](c1cc(cc2c1cn[nH]2)Cl)Nc3ccc4c(c3)C(=O)OC4

Name:

(2R)-2-(6-chloro-1H-indazol-4-yl)-N-methyl-2-[(3-oxo-1,3-dihydro-2-benzofuran-5-yl)amino]acetamide

ChEMBL:

CHEMBL5606183

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).