BioLiP

PDB

BioLiP

PDB CCD ID:

A1A5F

Number of entries in BioLiP:

Chemical formula:

C17 H20 N4 O2

InChI:

InChI=1S/C17H20N4O2/c1-11-5-7-13-12(10-11)6-8-14(23-13)16(22)18-17-20-19-15-4-2-3-9-21(15)17/h5,7,10,14H,2-4,6,8-9H2,1H3,(H,18,20,22)/t14-/m0/s1

InChIKey:

YDEWJBKIEUSXQZ-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1ccc2c(c1)CCC(O2)C(=O)Nc3nnc4n3CCCC4
CACTVS 3.385	Cc1ccc2O[CH](CCc2c1)C(=O)Nc3nnc4CCCCn34
OpenEye OEToolkits 3.1.0.0	Cc1ccc2c(c1)CC[C@H](O2)C(=O)Nc3nnc4n3CCCC4
CACTVS 3.385	Cc1ccc2O[C@@H](CCc2c1)C(=O)Nc3nnc4CCCCn34
ACDLabs 14.52	Cc1ccc2OC(CCc2c1)C(=O)Nc1nnc2CCCCn21

Name:

(2S)-6-methyl-N-[(4S)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-2-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).