BioLiP

PDB

BioLiP

PDB CCD ID:

69F

Number of entries in BioLiP:

Chemical formula:

C23 H22 N2 O2

InChI:

InChI=1S/C23H22N2O2/c1-16-13-22(26)25-21-12-6-11-20(23(21)24-16)18-9-5-10-19(14-18)27-15-17-7-3-2-4-8-17/h2-12,14,16,24H,13,15H2,1H3,(H,25,26)/t16-/m1/s1

InChIKey:

XKIQUMIGIBMUJB-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CC1CC(=O)Nc2cccc(c2N1)c3cccc(c3)OCc4ccccc4
CACTVS 3.385	C[CH]1CC(=O)Nc2cccc(c2N1)c3cccc(OCc4ccccc4)c3
CACTVS 3.385	C[C@@H]1CC(=O)Nc2cccc(c2N1)c3cccc(OCc4ccccc4)c3
ACDLabs 12.01	C4C(C)Nc3c(cccc3c1cccc(c1)OCc2ccccc2)NC4=O
OpenEye OEToolkits 2.0.4	C[C@@H]1CC(=O)Nc2cccc(c2N1)c3cccc(c3)OCc4ccccc4

Name:

(4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

ChEMBL:

CHEMBL3813846

ZINC:

ZINC000584904928

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).