BioLiP

PDB

BioLiP

PDB CCD ID:

C6R

Number of entries in BioLiP:

Chemical formula:

C23 H21 F2 N5 O2 S

InChI:

InChI=1S/C23H21F2N5O2S/c1-23(17(12-33-22(26)30-23)14-5-3-2-4-6-14)16-9-15(7-8-18(16)25)29-21(31)19-10-28-20(11-27-19)32-13-24/h2-11,17H,12-13H2,1H3,(H2,26,30)(H,29,31)/t17-,23-/m1/s1

InChIKey:

BCDWEYSMCDBNJS-UZUQRXQVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1(C(CSC(=N1)N)c2ccccc2)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF
OpenEye OEToolkits 2.0.6	C[C@]1([C@H](CSC(=N1)N)c2ccccc2)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF
CACTVS 3.385	C[C]1(N=C(N)SC[CH]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F
CACTVS 3.385	C[C@@]1(N=C(N)SC[C@@H]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F

Name:

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

ChEMBL:

CHEMBL4473080

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).