BioLiP

PDB

BioLiP

PDB CCD ID:

817

Number of entries in BioLiP:

Chemical formula:

C10 H11 F3 N4 S

InChI:

InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)

InChIKey:

DWJNPCRXBNWCJC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]/N=C(\N)/N/C(=N/[H])/SCc1cccc(c1)C(F)(F)F
OpenEye OEToolkits 1.5.0	[H]N=C(N)NC(=N[H])SCc1cccc(c1)C(F)(F)F
ACDLabs 10.04	FC(F)(F)c1cccc(c1)CSC(=[N@H])NC(=[N@H])N
CACTVS 3.341	NC(=N)NC(=N)SCc1cccc(c1)C(F)(F)F

Name:

1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-TRIFLUOROMETHYL-BENZENE;
3-(TRIFLUOROMETHYL)BENZYL N-[(E)-AMINO(IMINO)METHYL]IMIDOTHIOCARBAMATE

ChEMBL:

CHEMBL387262

DrugBank:

DB07262

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).