BioLiP

PDB

BioLiP

PDB CCD ID:

C83

Number of entries in BioLiP:

Chemical formula:

C18 H18 F3 N5 O2 S

InChI:

InChI=1S/C18H18F3N5O2S/c1-9-15(21)18(2,26-17(22)29-9)11-5-10(3-4-12(11)20)25-16(27)13-6-24-14(7-23-13)28-8-19/h3-7,9,15H,8H2,1-2H3,(H2,22,26)(H,25,27)/t9-,15+,18-/m1/s1

InChIKey:

JWJQXZNLFNMIHE-AHRODOEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1C(C(N=C(S1)N)(C)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF)F
CACTVS 3.385	C[C@H]1SC(=N[C@@](C)([C@H]1F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N
OpenEye OEToolkits 2.0.6	C[C@@H]1[C@@H]([C@@](N=C(S1)N)(C)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF)F
CACTVS 3.385	C[CH]1SC(=N[C](C)([CH]1F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N

Name:

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

ChEMBL:

CHEMBL4557670

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).