BioLiP

PDB

BioLiP

PDB CCD ID:

A1EBK

Number of entries in BioLiP:

Chemical formula:

C28 H28 F3 N3 O4

InChI:

InChI=1S/C28H28F3N3O4/c1-36-25-13-19-9-10-34-16-20-11-21(6-5-18(20)12-24(34)23(19)14-26(25)37-2)33-27(35)32-15-17-3-7-22(8-4-17)38-28(29,30)31/h3-8,11,13-14,24H,9-10,12,15-16H2,1-2H3,(H2,32,33,35)/t24-/m1/s1

InChIKey:

QLVMEJODLSQJTN-XMMPIXPASA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2CCN3Cc4cc(NC(=O)NCc5ccc(OC(F)(F)F)cc5)ccc4C[CH]3c2cc1OC
CACTVS 3.385	COc1cc2CCN3Cc4cc(NC(=O)NCc5ccc(OC(F)(F)F)cc5)ccc4C[C@@H]3c2cc1OC
OpenEye OEToolkits 2.0.7	COc1cc2c(cc1OC)[C@H]3Cc4ccc(cc4CN3CC2)NC(=O)NCc5ccc(cc5)OC(F)(F)F
OpenEye OEToolkits 2.0.7	COc1cc2c(cc1OC)C3Cc4ccc(cc4CN3CC2)NC(=O)NCc5ccc(cc5)OC(F)(F)F

Name:

1-[(13~{a}~{R})-2,3-dimethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinolin-10-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea

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).