BioLiP

PDB

BioLiP

PDB CCD ID:

A1JHO

Number of entries in BioLiP:

Chemical formula:

C23 H19 F6 N O2

InChI:

InChI=1S/C23H19F6NO2/c24-22(25,26)14-6-13(7-15(9-14)23(27,28)29)20-19-11-2-1-10(5-11)18(19)16-4-3-12(21(31)32)8-17(16)30-20/h3-4,6-11,18-20,30H,1-2,5H2,(H,31,32)/t10-,11+,18-,19-,20+/m0/s1

InChIKey:

GGGBDYORXLHJAW-QRHYTPHYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc2[CH]3[CH]4CC[CH](C4)[CH]3[CH](Nc2c1)c5cc(cc(c5)C(F)(F)F)C(F)(F)F
CACTVS 3.385	OC(=O)c1ccc2[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3[C@H](Nc2c1)c5cc(cc(c5)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=O)O)NC(C3C2C4CCC3C4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=O)O)N[C@@H]([C@@H]3[C@H]2[C@H]4CC[C@@H]3C4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F

Name:

6S,6aS,7R,10S,10aR)-6-(3,5-bis(trifluoromethyl)phenyl)-5,6,6a,7,8,9,10,10a-octahydro-7,10-methanophenanthridine-3-carboxylic acid

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).