BioLiP

PDB

BioLiP

PDB CCD ID:

UZQ

Number of entries in BioLiP:

Chemical formula:

C22 H24 F N3 O3

InChI:

InChI=1S/C22H24FN3O3/c1-3-4-11-24-21(28)15-9-10-19-18(13-15)25-20(27)12-14(2)26(19)22(29)16-7-5-6-8-17(16)23/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,28)(H,25,27)/t14-/m0/s1

InChIKey:

RZHHEEJRHNWMHI-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCNC(=O)c1ccc2N([C@@H](C)CC(=O)Nc2c1)C(=O)c3ccccc3F
OpenEye OEToolkits 2.0.7	CCCCNC(=O)c1ccc2c(c1)NC(=O)C[C@@H](N2C(=O)c3ccccc3F)C
OpenEye OEToolkits 2.0.7	CCCCNC(=O)c1ccc2c(c1)NC(=O)CC(N2C(=O)c3ccccc3F)C
CACTVS 3.385	CCCCNC(=O)c1ccc2N([CH](C)CC(=O)Nc2c1)C(=O)c3ccccc3F

Name:

(2S)-N-butyl-1-(2-fluorophenyl)carbonyl-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide;
(2~{S})-~{N}-butyl-1-(2-fluorophenyl)carbonyl-2-methyl-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzodiazepine-7-carboxamide

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).