BioLiP

PDB

BioLiP

PDB CCD ID:

P6M

Number of entries in BioLiP:

Chemical formula:

C17 H20 F5 N3 S

InChI:

InChI=1S/C17H20F5N3S/c1-9-7-15(2,25-14(23)26-9)11-5-10(12(18)6-13(11)19)8-24-16(3-4-16)17(20,21)22/h5-6,9,24H,3-4,7-8H2,1-2H3,(H2,23,25)/t9-,15+/m1/s1

InChIKey:

ZQULGQNNJUBPOZ-PSLIRLAXSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc2cc(F)c(CNC1(C(F)(F)F)CC1)cc2C3(C)N=C(SC(C3)C)N
OpenEye OEToolkits 2.0.6	CC1CC(N=C(S1)N)(C)c2cc(c(cc2F)F)CNC3(CC3)C(F)(F)F
CACTVS 3.385	C[C@@H]1C[C@](C)(N=C(N)S1)c2cc(CNC3(CC3)C(F)(F)F)c(F)cc2F
OpenEye OEToolkits 2.0.6	C[C@@H]1C[C@@](N=C(S1)N)(C)c2cc(c(cc2F)F)CNC3(CC3)C(F)(F)F
CACTVS 3.385	C[CH]1C[C](C)(N=C(N)S1)c2cc(CNC3(CC3)C(F)(F)F)c(F)cc2F

Name:

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

ChEMBL:

CHEMBL4088234

ZINC:

ZINC000584905686

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).