BioLiP

PDB

BioLiP

PDB CCD ID:

A1IKI

Number of entries in BioLiP:

Chemical formula:

C24 H29 N3 O3

InChI:

InChI=1S/C24H29N3O3/c1-17-15-23(28)26-20-9-6-8-18(24(20)25-17)7-4-3-5-12-27-13-14-30-22-11-10-19(29-2)16-21(22)27/h4,6-11,16-17,25H,3,5,12-15H2,1-2H3,(H,26,28)/t17-/m1/s1

InChIKey:

GEUPZGDPLUFWOK-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H]1CC(=O)Nc2cccc(c2N1)/C=C/CCCN3CCOc4c3cc(cc4)OC
OpenEye OEToolkits 2.0.7	CC1CC(=O)Nc2cccc(c2N1)C=CCCCN3CCOc4c3cc(cc4)OC
CACTVS 3.385	COc1ccc2OCCN(CCCC=Cc3cccc4NC(=O)C[CH](C)Nc34)c2c1
CACTVS 3.385	COc1ccc2OCCN(CCC\C=C\c3cccc4NC(=O)C[C@@H](C)Nc34)c2c1

Name:

(4~{R})-6-[(~{E})-5-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)pent-1-enyl]-4-methyl-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).