BioLiP

PDB

BioLiP

PDB CCD ID:

808

Number of entries in BioLiP:

Chemical formula:

C18 H20 F3 N O3 S

InChI:

InChI=1S/C18H20F3NO3S/c1-11(2)26(23,24)22-15-9-13-4-3-12(7-14(13)10-15)8-16-5-6-17(25-16)18(19,20)21/h3-7,11,15,22H,8-10H2,1-2H3/t15-/m0/s1

InChIKey:

LONAEEDHLGMMRS-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)S(=O)(=O)NC1Cc2ccc(cc2C1)Cc3ccc(o3)C(F)(F)F
OpenEye OEToolkits 1.7.0	CC(C)S(=O)(=O)N[C@H]1Cc2ccc(cc2C1)Cc3ccc(o3)C(F)(F)F
CACTVS 3.370	CC(C)[S](=O)(=O)N[CH]1Cc2ccc(Cc3oc(cc3)C(F)(F)F)cc2C1
ACDLabs 12.01	FC(F)(F)c1oc(cc1)Cc2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3
CACTVS 3.370	CC(C)[S](=O)(=O)N[C@H]1Cc2ccc(Cc3oc(cc3)C(F)(F)F)cc2C1

Name:

N-[(2S)-5-{[5-(trifluoromethyl)furan-2-yl]methyl}-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide;
(S)-N-(5-((5-(trifluoromethyl)furan-2-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamide

ChEMBL:

CHEMBL1230591

ZINC:

ZINC000058631674

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).