BioLiP

PDB

BioLiP

PDB CCD ID:

UWO

Number of entries in BioLiP:

Chemical formula:

C24 H21 F3 N2 O4

InChI:

InChI=1S/C24H21F3N2O4/c1-13(30)29-19-11-8-15(23(32)33-2)12-18(19)28-17-4-3-5-20(31)21(17)22(29)14-6-9-16(10-7-14)24(25,26)27/h6-12,22,28H,3-5H2,1-2H3/t22-/m1/s1

InChIKey:

JYNGJASZTLERPY-JOCHJYFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1c2ccc(cc2NC3=C([C@H]1c4ccc(cc4)C(F)(F)F)C(=O)CCC3)C(=O)OC
OpenEye OEToolkits 2.0.7	CC(=O)N1c2ccc(cc2NC3=C(C1c4ccc(cc4)C(F)(F)F)C(=O)CCC3)C(=O)OC
CACTVS 3.385	COC(=O)c1ccc2N([CH](c3ccc(cc3)C(F)(F)F)C4=C(CCCC4=O)Nc2c1)C(C)=O
CACTVS 3.385	COC(=O)c1ccc2N([C@H](c3ccc(cc3)C(F)(F)F)C4=C(CCCC4=O)Nc2c1)C(C)=O

Name:

methyl (6~{R})-5-ethanoyl-7-oxidanylidene-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6~{H}-benzo[b][1,4]benzodiazepine-2-carboxylate

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).