BioLiP

PDB

BioLiP

PDB CCD ID:

F21

Number of entries in BioLiP:

Chemical formula:

C14 H19 F N2 O2 S2

InChI:

InChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1

InChIKey:

SBUKSNPHYWXCDG-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc2c(cc1S(=O)(=O)N3CCSCC3)CN[C@H](C2)CF
ACDLabs 10.04	O=S(=O)(N1CCSCC1)c2ccc3c(c2)CNC(CF)C3
CACTVS 3.341	FC[CH]1Cc2ccc(cc2CN1)[S](=O)(=O)N3CCSCC3
OpenEye OEToolkits 1.5.0	c1cc2c(cc1S(=O)(=O)N3CCSCC3)CNC(C2)CF
CACTVS 3.341	FC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)N3CCSCC3

Name:

(3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE;
3-FLUOROMETHYL 7-THIOMORPHOLINOSULFONAMIDE 1,2,3,4-TETRAHYDROISOQUINOLINE

ChEMBL:

CHEMBL177749

DrugBank:

DB07739

ZINC:

ZINC000013581950

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).