BioLiP

PDB

BioLiP

PDB CCD ID:

A1AIZ

Number of entries in BioLiP:

Chemical formula:

C32 H32 F3 N O5 S

InChI:

InChI=1S/C32H32F3NO5S/c33-32(34,35)22-7-3-21(4-8-22)31(39)36-17-1-2-18-40-25-12-14-26(15-13-25)41-29-27-16-11-24(38)19-28(27)42-30(29)20-5-9-23(37)10-6-20/h5-6,9-16,19,21-22,37-38H,1-4,7-8,17-18H2,(H,36,39)/t21-,22-

InChIKey:

MVWQFGVVPQWODY-HZCBDIJESA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc(cc1)c2sc3cc(O)ccc3c2Oc4ccc(OCCCCNC(=O)[CH]5CC[CH](CC5)C(F)(F)F)cc4
ACDLabs 12.01	FC(F)(F)C1CCC(CC1)C(=O)NCCCCOc1ccc(cc1)Oc1c2ccc(O)cc2sc1c1ccc(O)cc1
CACTVS 3.385	Oc1ccc(cc1)c2sc3cc(O)ccc3c2Oc4ccc(OCCCCNC(=O)[C@@H]5CC[C@H](CC5)C(F)(F)F)cc4
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2c(c3ccc(cc3s2)O)Oc4ccc(cc4)OCCCCNC(=O)C5CCC(CC5)C(F)(F)F)O

Name:

(1r,4r)-N-[4-(4-{[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy}phenoxy)butyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

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).