BioLiP

PDB

BioLiP

PDB CCD ID:

RHG

Number of entries in BioLiP:

Chemical formula:

C10 H15 F3 N2 O3 S

InChI:

InChI=1S/C10H15F3N2O3S/c11-10(12,13)19(16,17)15-4-7-3-8-1-2-14-5-9(7,6-15)18-8/h7-8,14H,1-6H2/t7-,8+,9+/m0/s1

InChIKey:

SDCYRSFOCAJCPQ-DJLDLDEBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)[S](=O)(=O)N1C[CH]2C[CH]3CCNC[C]2(C1)O3
OpenEye OEToolkits 2.0.6	C1CNC[C@@]23CN(C[C@@H]2C[C@@H]1O3)S(=O)(=O)C(F)(F)F
CACTVS 3.385	FC(F)(F)[S](=O)(=O)N1C[C@@H]2C[C@H]3CCNC[C@]2(C1)O3
ACDLabs 12.01	C2NCC13C(CN(C1)S(C(F)(F)F)(=O)=O)CC(C2)O3
OpenEye OEToolkits 2.0.6	C1CNCC23CN(CC2CC1O3)S(=O)(=O)C(F)(F)F

Name:

(3aR,8S,9aS)-2-[(trifluoromethyl)sulfonyl]decahydro-3a,8-epoxypyrrolo[3,4-c]azocine

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).