BioLiP

PDB

BioLiP

PDB CCD ID:

UZK

Number of entries in BioLiP:

Chemical formula:

C22 H28 N4 O3

InChI:

InChI=1S/C22H28N4O3/c1-13-8-20(27)24-18-10-15(21(28)23-7-6-14-2-3-14)4-5-19(18)26(13)22(29)25-11-16-9-17(16)12-25/h4-5,10,13-14,16-17H,2-3,6-9,11-12H2,1H3,(H,23,28)(H,24,27)/t13-,16-,17+/m0/s1

InChIKey:

CKFRXCBNKKOFGO-RRQGHBQHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CC(=O)Nc2cc(ccc2N1C(=O)N3C[CH]4C[CH]4C3)C(=O)NCCC5CC5
CACTVS 3.385	C[C@H]1CC(=O)Nc2cc(ccc2N1C(=O)N3C[C@@H]4C[C@@H]4C3)C(=O)NCCC5CC5
OpenEye OEToolkits 2.0.7	C[C@H]1CC(=O)Nc2cc(ccc2N1C(=O)N3C[C@H]4C[C@H]4C3)C(=O)NCCC5CC5
OpenEye OEToolkits 2.0.7	CC1CC(=O)Nc2cc(ccc2N1C(=O)N3CC4CC4C3)C(=O)NCCC5CC5

Name:

(2S)-1-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide;
(2~{S})-1-[[(1~{R},5~{S})-3-azabicyclo[3.1.0]hexan-3-yl]carbonyl]-~{N}-(2-cyclopropylethyl)-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).