BioLiP

PDB

BioLiP

PDB CCD ID:

MVX

Number of entries in BioLiP:

Chemical formula:

C14 H13 Cl N4 O2

InChI:

InChI=1S/C14H13ClN4O2/c15-8-1-4-12-10(5-8)11(6-21-12)13(20)17-14-18-16-7-19(14)9-2-3-9/h1,4-5,7,9,11H,2-3,6H2,(H,17,18,20)/t11-/m1/s1

InChIKey:

UWYNTVRTJWFJEK-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc2OC[CH](C(=O)Nc3nncn3C4CC4)c2c1
CACTVS 3.385	Clc1ccc2OC[C@@H](C(=O)Nc3nncn3C4CC4)c2c1
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)[C@@H](CO2)C(=O)Nc3nncn3C4CC4
ACDLabs 12.01	Clc1cc2c(cc1)OCC2C(=O)Nc1nncn1C1CC1
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)C(CO2)C(=O)Nc3nncn3C4CC4

Name:

(3S)-5-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-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).