BioLiP

PDB

BioLiP

PDB CCD ID:

UZT

Number of entries in BioLiP:

Chemical formula:

C22 H31 N5 O3

InChI:

InChI=1S/C22H31N5O3/c1-14-12-20(28)25-18-13-16(21(29)24-9-6-15-2-3-15)4-5-19(18)27(14)22(30)26-10-7-17(23)8-11-26/h4-5,13-15,17H,2-3,6-12,23H2,1H3,(H,24,29)(H,25,28)/t14-/m0/s1

InChIKey:

YEYZZZLQSMITHG-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1CC(=O)Nc2cc(ccc2N1C(=O)N3CCC(N)CC3)C(=O)NCCC4CC4
OpenEye OEToolkits 2.0.7	C[C@H]1CC(=O)Nc2cc(ccc2N1C(=O)N3CCC(CC3)N)C(=O)NCCC4CC4
CACTVS 3.385	C[CH]1CC(=O)Nc2cc(ccc2N1C(=O)N3CCC(N)CC3)C(=O)NCCC4CC4
OpenEye OEToolkits 2.0.7	CC1CC(=O)Nc2cc(ccc2N1C(=O)N3CCC(CC3)N)C(=O)NCCC4CC4

Name:

(2S)-1-(4-azanylpiperidin-1-yl)carbonyl-N-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide;
(2~{S})-1-(4-azanylpiperidin-1-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).