BioLiP

PDB

BioLiP

PDB CCD ID:

OHW

Number of entries in BioLiP:

Chemical formula:

C23 H32 F3 N3 O2

InChI:

InChI=1S/C23H32F3N3O2/c1-2-5-19-18-8-7-17(31-23(24,25)26)16-20(18)27-22(19)21-6-3-4-9-29(21)11-10-28-12-14-30-15-13-28/h7-8,16,21,27H,2-6,9-15H2,1H3/t21-/m1/s1

InChIKey:

UNPIVXUWRQMOQC-OAQYLSRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCc1c2ccc(cc2[nH]c1[C@H]3CCCCN3CCN4CCOCC4)OC(F)(F)F
OpenEye OEToolkits 2.0.7	CCCc1c2ccc(cc2[nH]c1C3CCCCN3CCN4CCOCC4)OC(F)(F)F
CACTVS 3.385	CCCc1c([nH]c2cc(OC(F)(F)F)ccc12)[CH]3CCCCN3CCN4CCOCC4
CACTVS 3.385	CCCc1c([nH]c2cc(OC(F)(F)F)ccc12)[C@H]3CCCCN3CCN4CCOCC4

Name:

4-[2-[(2~{R})-2-[3-propyl-6-(trifluoromethyloxy)-1~{H}-indol-2-yl]piperidin-1-yl]ethyl]morpholine;
CAD204520

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).