BioLiP

PDB

BioLiP

PDB CCD ID:

A1IKM

Number of entries in BioLiP:

Chemical formula:

C30 H38 N4 O4

InChI:

InChI=1S/C30H38N4O4/c1-21-17-28(35)32-26-19-24(30(36)34-13-15-38-16-14-34)18-23(29(26)31-21)7-4-3-5-11-33-12-6-8-22-9-10-25(37-2)20-27(22)33/h4,7,9-10,18-21,31H,3,5-6,8,11-17H2,1-2H3,(H,32,35)/b7-4+/t21-/m1/s1

InChIKey:

YARRLUKCMVZYJK-HXRGIAOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CC(=O)Nc2cc(cc(c2N1)C=CCCCN3CCCc4c3cc(cc4)OC)C(=O)N5CCOCC5
CACTVS 3.385	COc1ccc2CCCN(CCC\C=C\c3cc(cc4NC(=O)C[C@@H](C)Nc34)C(=O)N5CCOCC5)c2c1
CACTVS 3.385	COc1ccc2CCCN(CCCC=Cc3cc(cc4NC(=O)C[CH](C)Nc34)C(=O)N5CCOCC5)c2c1
OpenEye OEToolkits 2.0.7	C[C@@H]1CC(=O)Nc2cc(cc(c2N1)/C=C/CCCN3CCCc4c3cc(cc4)OC)C(=O)N5CCOCC5

Name:

(4~{R})-6-[(~{E})-5-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)pent-1-enyl]-4-methyl-8-morpholin-4-ylcarbonyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

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).