BioLiP

PDB

BioLiP

PDB CCD ID:

R9Q

Number of entries in BioLiP:

Chemical formula:

C17 H14 N2 O2

InChI:

InChI=1S/C17H14N2O2/c1-19-11-16(13-6-4-5-12(9-13)10-18)21-15-8-3-2-7-14(15)17(19)20/h2-9,16H,11H2,1H3/t16-/m0/s1

InChIKey:

ZONZPYJIOKLBIL-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CN1C[C@H](Oc2ccccc2C1=O)c3cccc(c3)C#N
CACTVS 3.385	CN1C[CH](Oc2ccccc2C1=O)c3cccc(c3)C#N
OpenEye OEToolkits 2.0.7	CN1CC(Oc2ccccc2C1=O)c3cccc(c3)C#N

Name:

3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile

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).