BioLiP

PDB

BioLiP

PDB CCD ID:

58N

Number of entries in BioLiP:

Chemical formula:

C17 H22 N4 O

InChI:

InChI=1S/C17H22N4O/c1-11-8-15(22)20-14-7-5-6-13(16(14)19-11)12-9-18-21(10-12)17(2,3)4/h5-7,9-11,19H,8H2,1-4H3,(H,20,22)/t11-/m1/s1

InChIKey:

HPSNXSAYALRMQW-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC1CC(=O)Nc2cccc(c2N1)c3cnn(c3)C(C)(C)C
CACTVS 3.385	C[CH]1CC(=O)Nc2cccc(c3cnn(c3)C(C)(C)C)c2N1
ACDLabs 12.01	CC(C)(C)n1ncc(c1)c3c2NC(C)CC(=O)Nc2ccc3
CACTVS 3.385	C[C@@H]1CC(=O)Nc2cccc(c3cnn(c3)C(C)(C)C)c2N1
OpenEye OEToolkits 1.9.2	C[C@@H]1CC(=O)Nc2cccc(c2N1)c3cnn(c3)C(C)(C)C

Name:

(4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

ChEMBL:

CHEMBL4207557

ZINC:

ZINC000584905126

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).