BioLiP

PDB

BioLiP

PDB CCD ID:

5DU

Number of entries in BioLiP:

Chemical formula:

C17 H17 F3 N2 O3 S2

InChI:

InChI=1S/C17H17F3N2O3S2/c18-12-13(19)17(27(21,24)25)15(14(20)16(12)26-8-7-23)22-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,22-23H,5-8H2,(H2,21,24,25)/t11-/m0/s1

InChIKey:

HYCVHVOZJGSFTR-NSHDSACASA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc1c(c(c(F)c(c1NC2CCc3c2cccc3)S(=O)(=O)N)F)SCCO
CACTVS 3.385	N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1N[CH]2CCc3ccccc23
CACTVS 3.385	N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1N[C@H]2CCc3ccccc23
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)CC[C@@H]2Nc3c(c(c(c(c3S(=O)(=O)N)F)F)SCCO)F
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)CCC2Nc3c(c(c(c(c3S(=O)(=O)N)F)F)SCCO)F

Name:

2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide

ZINC:

ZINC000209017252

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).