BioLiP

PDB

BioLiP

PDB CCD ID:

P6U

Number of entries in BioLiP:

Chemical formula:

C16 H18 F5 N3 S

InChI:

InChI=1S/C16H18F5N3S/c1-14(4-5-25-13(22)24-14)10-6-9(11(17)7-12(10)18)8-23-15(2-3-15)16(19,20)21/h6-7,23H,2-5,8H2,1H3,(H2,22,24)/t14-/m0/s1

InChIKey:

XKONRMXLBXCJAM-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@]1(CCSC(=N1)N)c2cc(CNC3(CC3)C(F)(F)F)c(F)cc2F
ACDLabs 12.01 OpenEye OEToolkits 2.0.5	CC1(CCSC(=N1)N)c2cc(c(cc2F)F)CNC3(CC3)C(F)(F)F
CACTVS 3.385	C[C]1(CCSC(=N1)N)c2cc(CNC3(CC3)C(F)(F)F)c(F)cc2F
OpenEye OEToolkits 2.0.5	C[C@]1(CCSC(=N1)N)c2cc(c(cc2F)F)CNC3(CC3)C(F)(F)F

Name:

(4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine

ChEMBL:

CHEMBL4098403

ZINC:

ZINC000584905685

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).