BioLiP

PDB

BioLiP

PDB CCD ID:

C86

Number of entries in BioLiP:

Chemical formula:

C18 H16 F5 N5 O2 S

InChI:

InChI=1S/C18H16F5N5O2S/c1-17(5-13(18(21,22)23)31-16(24)28-17)10-4-9(2-3-11(10)20)27-15(29)12-6-26-14(7-25-12)30-8-19/h2-4,6-7,13H,5,8H2,1H3,(H2,24,28)(H,27,29)/t13-,17-/m0/s1

InChIKey:

JRPAQOLQALFUAQ-GUYCJALGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@]1(C[C@H](SC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF
OpenEye OEToolkits 2.0.6	CC1(CC(SC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF
CACTVS 3.385	C[C]1(C[CH](SC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F
CACTVS 3.385	C[C@]1(C[C@H](SC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F

Name:

N-[3-[(4S,6S)-2-azanyl-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide

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).