BioLiP

PDB

BioLiP

PDB CCD ID:

2NJ

Number of entries in BioLiP:

Chemical formula:

C16 H16 N2 O

InChI:

InChI=1S/C16H16N2O/c1-18-15-10-6-5-9-13(15)17-14(11-16(18)19)12-7-3-2-4-8-12/h2-10,14,17H,11H2,1H3/t14-/m0/s1

InChIKey:

FHOSJKIPIAZPJP-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CN1c2ccccc2NC(CC1=O)c3ccccc3
OpenEye OEToolkits 1.9.2	CN1c2ccccc2N[C@@H](CC1=O)c3ccccc3
CACTVS 3.385	CN1C(=O)C[C@H](Nc2ccccc12)c3ccccc3
ACDLabs 12.01	O=C3N(c1ccccc1NC(c2ccccc2)C3)C
CACTVS 3.385	CN1C(=O)C[CH](Nc2ccccc12)c3ccccc3

Name:

(4S)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

ZINC:

ZINC000000173231

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).