BioLiP

PDB

BioLiP

PDB CCD ID:

OS8

Number of entries in BioLiP:

Chemical formula:

C24 H30 N4 O3

InChI:

InChI=1S/C24H30N4O3/c1-16-14-22(29)27-20-8-3-7-19(23(20)26-16)24(30)25-11-5-13-28-12-4-6-17-9-10-18(31-2)15-21(17)28/h3,7-10,15-16,26H,4-6,11-14H2,1-2H3,(H,25,30)(H,27,29)/t16-/m1/s1

InChIKey:

XZQSPHYHBYGJPB-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H]1CC(=O)Nc2cccc(c2N1)C(=O)NCCCN3CCCc4c3cc(cc4)OC
CACTVS 3.385	COc1ccc2CCCN(CCCNC(=O)c3cccc4NC(=O)C[CH](C)Nc34)c2c1
CACTVS 3.385	COc1ccc2CCCN(CCCNC(=O)c3cccc4NC(=O)C[C@@H](C)Nc34)c2c1
OpenEye OEToolkits 2.0.7	CC1CC(=O)Nc2cccc(c2N1)C(=O)NCCCN3CCCc4c3cc(cc4)OC

Name:

(4~{R})-~{N}-[3-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)propyl]-4-methyl-2-oxidanylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide

ChEMBL:

CHEMBL5076790

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).