BioLiP

PDB

BioLiP

PDB CCD ID:

A1I3Y

Number of entries in BioLiP:

Chemical formula:

C25 H28 N4 O2

InChI:

InChI=1S/C25H28N4O2/c1-25(2)21-9-8-20(16-19(21)12-15-31-25)24(30)29-13-10-18(11-14-29)23-26-22(27-28-23)17-6-4-3-5-7-17/h3-9,16,18H,10-15H2,1-2H3,(H,26,27,28)

InChIKey:

ICLJOLOALCFSFR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)OCCc2cc(ccc12)C(=O)N3CCC(CC3)c4[nH]nc(n4)c5ccccc5
OpenEye OEToolkits 2.0.7	CC1(c2ccc(cc2CCO1)C(=O)N3CCC(CC3)c4[nH]nc(n4)c5ccccc5)C

Name:

(1,1-dimethyl-3,4-dihydroisochromen-6-yl)-[4-(3-phenyl-1~{H}-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

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).