BioLiP

PDB

BioLiP

PDB CCD ID:

KU6

Number of entries in BioLiP:

Chemical formula:

C15 H15 Cl N4 O2

InChI:

InChI=1S/C15H15ClN4O2/c16-9-1-4-13-12(7-9)11(5-6-22-13)14(21)18-15-19-17-8-20(15)10-2-3-10/h1,4,7-8,10-11H,2-3,5-6H2,(H,18,19,21)/t11-/m1/s1

InChIKey:

MMSFMHOFPDOWCH-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)C(CCO2)C(=O)Nc3nncn3C4CC4
CACTVS 3.385	Clc1ccc2OCC[CH](C(=O)Nc3nncn3C4CC4)c2c1
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)[C@@H](CCO2)C(=O)Nc3nncn3C4CC4
CACTVS 3.385	Clc1ccc2OCC[C@@H](C(=O)Nc3nncn3C4CC4)c2c1
ACDLabs 12.01	Clc1ccc2OCCC(c2c1)C(=O)Nc1nncn1C1CC1

Name:

(4R)-6-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-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).