BioLiP

PDB

BioLiP

PDB CCD ID:

SKW

Number of entries in BioLiP:

Chemical formula:

C17 H17 Br N4 O S

InChI:

InChI=1S/C17H17BrN4OS/c1-17(7-8-24-16(19)22-17)11-3-2-4-13(9-11)21-15(23)14-6-5-12(18)10-20-14/h2-6,9-10H,7-8H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1

InChIKey:

FSIYTVBWWROBPT-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@]1(CCSC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Br
CACTVS 3.385	C[C]1(CCSC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2
CACTVS 3.385	C[C@]1(CCSC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2
OpenEye OEToolkits 2.0.7	CC1(CCSC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Br

Name:

~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide;
(S)-N-(3-(2-amino-4-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)phenyl)-5-bromopicolinamide

ChEMBL:

CHEMBL5093426

ZINC:

ZINC000141493347

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).