BioLiP

PDB

BioLiP

PDB CCD ID:

A1I6I

Number of entries in BioLiP:

Chemical formula:

C17 H19 F4 N3 O3 S

InChI:

InChI=1S/C17H19F4N3O3S/c1-23(2)28(26,27)8-9-4-3-5-24(7-9)17(25)10-6-22-16-11(10)12(18)13(19)14(20)15(16)21/h6,9,22H,3-5,7-8H2,1-2H3/t9-/m0/s1

InChIKey:

WWUFKLXXIIQYLV-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)[S](=O)(=O)C[C@H]1CCCN(C1)C(=O)c2c[nH]c3c(F)c(F)c(F)c(F)c23
CACTVS 3.385	CN(C)[S](=O)(=O)C[CH]1CCCN(C1)C(=O)c2c[nH]c3c(F)c(F)c(F)c(F)c23
OpenEye OEToolkits 2.0.7	CN(C)S(=O)(=O)C[C@H]1CCCN(C1)C(=O)c2c[nH]c3c2c(c(c(c3F)F)F)F
OpenEye OEToolkits 2.0.7	CN(C)S(=O)(=O)CC1CCCN(C1)C(=O)c2c[nH]c3c2c(c(c(c3F)F)F)F

Name:

~{N},~{N}-dimethyl-1-[(3~{S})-1-[[4,5,6,7-tetrakis(fluoranyl)-1~{H}-indol-3-yl]carbonyl]piperidin-3-yl]methanesulfonamide

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).