BioLiP

PDB

BioLiP

PDB CCD ID:

69A

Number of entries in BioLiP:

Chemical formula:

C18 H19 N3 O2

InChI:

InChI=1S/C18H19N3O2/c1-12-10-16(22)21-15-9-5-8-14(17(15)20-12)18(23)19-11-13-6-3-2-4-7-13/h2-9,12,20H,10-11H2,1H3,(H,19,23)(H,21,22)/t12-/m1/s1

InChIKey:

NUBAPEXWNUTLEU-GFCCVEGCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c2ccc1NC(=O)CC(C)Nc1c2C(NCc3ccccc3)=O
OpenEye OEToolkits 2.0.4	C[C@@H]1CC(=O)Nc2cccc(c2N1)C(=O)NCc3ccccc3
CACTVS 3.385	C[CH]1CC(=O)Nc2cccc(C(=O)NCc3ccccc3)c2N1
OpenEye OEToolkits 2.0.4	CC1CC(=O)Nc2cccc(c2N1)C(=O)NCc3ccccc3
CACTVS 3.385	C[C@@H]1CC(=O)Nc2cccc(C(=O)NCc3ccccc3)c2N1

Name:

(4R)-N-benzyl-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-6-carboxamide

ChEMBL:

CHEMBL3814891

ZINC:

ZINC000584904752

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).