BioLiP

PDB

BioLiP

PDB CCD ID:

N0X

Number of entries in BioLiP:

Chemical formula:

C16 H18 N4 O2

InChI:

InChI=1S/C16H18N4O2/c1-16(8-9-22-13-5-3-2-4-12(13)16)14(21)18-15-19-17-10-20(15)11-6-7-11/h2-5,10-11H,6-9H2,1H3,(H,18,19,21)/t16-/m1/s1

InChIKey:

UPRDTUXXNWJLMA-MRXNPFEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@]1(CCOc2ccccc12)C(=O)Nc3nncn3C4CC4
ACDLabs 12.01	O=C(Nc1nncn1C1CC1)C1(C)CCOc2ccccc21
OpenEye OEToolkits 2.0.7	C[C@]1(CCOc2c1cccc2)C(=O)Nc3nncn3C4CC4
OpenEye OEToolkits 2.0.7	CC1(CCOc2c1cccc2)C(=O)Nc3nncn3C4CC4
CACTVS 3.385	C[C]1(CCOc2ccccc12)C(=O)Nc3nncn3C4CC4

Name:

(4R)-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-4-methyl-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).