BioLiP

PDB

BioLiP

PDB CCD ID:

A1CH3

Number of entries in BioLiP:

Chemical formula:

C21 H19 N3 O

InChI:

InChI=1S/C21H19N3O/c22-12-15-9-10-18(19(11-15)16-5-2-1-3-6-16)21-20(25)8-4-7-17-13-23-14-24(17)21/h1-3,5-6,9-11,13-14,20-21,25H,4,7-8H2/t20-,21-/m0/s1

InChIKey:

YJXOYLFTOJVXJZ-SFTDATJTSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	N#Cc1ccc(C2C(O)CCCc3cncn32)c(c1)c1ccccc1
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)c2cc(ccc2[C@H]3[C@H](CCCc4n3cnc4)O)C#N
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)c2cc(ccc2C3C(CCCc4n3cnc4)O)C#N
CACTVS 3.385	O[CH]1CCCc2cncn2[CH]1c3ccc(cc3c4ccccc4)C#N
CACTVS 3.385	O[C@H]1CCCc2cncn2[C@H]1c3ccc(cc3c4ccccc4)C#N

Name:

6-[(4R,5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile

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).