BioLiP

PDB

BioLiP

PDB CCD ID:

MU3

Number of entries in BioLiP:

Chemical formula:

C15 H16 N4 O2

InChI:

InChI=1S/C15H16N4O2/c20-14(17-15-18-16-9-19(15)10-5-6-10)12-7-8-21-13-4-2-1-3-11(12)13/h1-4,9-10,12H,5-8H2,(H,17,18,20)/t12-/m1/s1

InChIKey:

BMUGFKLSYMKHTP-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(Nc1nncn1C2CC2)[C@@H]3CCOc4ccccc34
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)[C@@H](CCO2)C(=O)Nc3nncn3C4CC4
ACDLabs 12.01	O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21
CACTVS 3.385	O=C(Nc1nncn1C2CC2)[CH]3CCOc4ccccc34
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(CCO2)C(=O)Nc3nncn3C4CC4

Name:

(4R)-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).