BioLiP

PDB

BioLiP

PDB CCD ID:

M9Y

Number of entries in BioLiP:

Chemical formula:

C33 H42 F3 N5 S

InChI:

InChI=1S/C33H42F3N5S/c34-33(35,36)24-38-16-6-7-28-30(32(14-2-1-3-15-32)41-19-4-5-20-41)42-31(39-28)27-8-9-29-26(23-27)13-22-40(29)21-12-25-10-17-37-18-11-25/h8-9,13,22-23,25,37-38H,1-5,10-12,14-21,24H2

InChIKey:

RQISOXZUFXHDIM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(ccn2CCC3CCNCC3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC(F)(F)F
ACDLabs 12.01	FC(F)(F)CNCC#Cc1c(sc(n1)c3cc2ccn(c2cc3)CCC4CCNCC4)C5(CCCCC5)N6CCCC6
CACTVS 3.385	FC(F)(F)CNCC#Cc1nc(sc1C2(CCCCC2)N3CCCC3)c4ccc5n(CCC6CCNCC6)ccc5c4

Name:

3-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine

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).