BioLiP

PDB

BioLiP

PDB CCD ID:

A1JA5

Number of entries in BioLiP:

Chemical formula:

C32 H41 Cl2 F3 N4 O

InChI:

InChI=1S/C32H41Cl2F3N4O/c33-29-16-28(17-30(34)18-29)27-14-23(20-40-9-3-22(4-10-40)19-39-31(42)32(35,36)37)13-24(15-27)21-41-11-5-26(6-12-41)25-1-7-38-8-2-25/h13-18,22,25-26,38H,1-12,19-21H2,(H,39,42)

InChIKey:

OEDBVRNUMCXGJG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cc(cc1CN2CCC(CC2)C3CCNCC3)c4cc(cc(c4)Cl)Cl)CN5CCC(CC5)CNC(=O)C(F)(F)F
CACTVS 3.385	FC(F)(F)C(=O)NC[CH]1CCN(CC1)Cc2cc(CN3CC[CH](CC3)C4CCNCC4)cc(c2)c5cc(Cl)cc(Cl)c5
CACTVS 3.385	FC(F)(F)C(=O)NC[C@@H]1CCN(CC1)Cc2cc(CN3CC[C@H](CC3)C4CCNCC4)cc(c2)c5cc(Cl)cc(Cl)c5

Name:

~{N}-[[1-[[3-[3,5-bis(chloranyl)phenyl]-5-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]-2,2,2-tris(fluoranyl)ethanamide

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).