BioLiP

PDB

BioLiP

PDB CCD ID:

7T9

Number of entries in BioLiP:

Chemical formula:

C17 H19 F N2 O2 S

InChI:

InChI=1S/C17H19FN2O2S/c1-11(2)23(21,22)20-16-8-13-4-3-12(7-15(13)9-16)14-5-6-17(18)19-10-14/h3-7,10-11,16,20H,8-9H2,1-2H3/t16-/m0/s1

InChIKey:

QXQSUBKWSHMXDP-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CC(C)S(=O)(=O)N[C@H]1Cc2ccc(cc2C1)c3ccc(nc3)F
ACDLabs 10.04	Fc3ncc(c1cc2c(cc1)CC(NS(=O)(=O)C(C)C)C2)cc3
OpenEye OEToolkits 1.6.1	CC(C)S(=O)(=O)NC1Cc2ccc(cc2C1)c3ccc(nc3)F
CACTVS 3.352	CC(C)[S](=O)(=O)N[CH]1Cc2ccc(cc2C1)c3ccc(F)nc3
CACTVS 3.352	CC(C)[S](=O)(=O)N[C@H]1Cc2ccc(cc2C1)c3ccc(F)nc3

Name:

N-[(2S)-5-(6-FLUORO-3-PYRIDINYL)-2,3-DIHYDRO-1H-INDEN-2-YL]-2-PROPANESULFONAMIDE

ChEMBL:

CHEMBL1214399

ZINC:

ZINC000034658852

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).