BioLiP

PDB

BioLiP

PDB CCD ID:

M5R

Number of entries in BioLiP:

Chemical formula:

C17 H24 F N3 O4 S

InChI:

InChI=1S/C17H24FN3O4S/c1-10(2)5-6-19-12-4-3-11-7-14(22)17(16(18)13(11)8-12)21-9-15(23)20-26(21,24)25/h7,10,12,19,22H,3-6,8-9H2,1-2H3,(H,20,23)/t12-/m1/s1

InChIKey:

DVFCRTGTEXUFIN-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)CCN[CH]1CCc2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2C1
ACDLabs 12.01	O=C1CN(c2c(F)c3CC(NCCC(C)C)CCc3cc2O)S(=O)(=O)N1
OpenEye OEToolkits 2.0.7	CC(C)CCN[C@@H]1CCc2cc(c(c(c2C1)F)N3CC(=O)NS3(=O)=O)O
CACTVS 3.385	CC(C)CCN[C@@H]1CCc2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2C1
OpenEye OEToolkits 2.0.7	CC(C)CCNC1CCc2cc(c(c(c2C1)F)N3CC(=O)NS3(=O)=O)O

Name:

5-{(7R)-1-fluoro-3-hydroxy-7-[(3-methylbutyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl}-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione

ChEMBL:

CHEMBL5095164

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).