BioLiP

PDB

BioLiP

PDB CCD ID:

A1LVO

Number of entries in BioLiP:

Chemical formula:

C26 H23 F3 N2 O5

InChI:

InChI=1S/C26H23F3N2O5/c1-14-17(24(35)23-19(32)4-3-5-20(23)33)10-11-18-22(14)25(36)31(13-21(34)30(18)2)12-15-6-8-16(9-7-15)26(27,28)29/h6-11,32H,3-5,12-13H2,1-2H3

InChIKey:

PJRNCTHLDJFKRG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)CN(Cc2ccc(cc2)C(F)(F)F)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
OpenEye OEToolkits 2.0.7	Cc1c(ccc2c1C(=O)N(CC(=O)N2C)Cc3ccc(cc3)C(F)(F)F)C(=O)C4=C(CCCC4=O)O

Name:

1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3~{H}-1,4-benzodiazepine-2,5-dione

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).