BioLiP

PDB

BioLiP

PDB CCD ID:

5QV

Number of entries in BioLiP:

Chemical formula:

C20 H19 F2 N5 O S

InChI:

InChI=1S/C20H19F2N5OS/c1-10-18(11(2)28-27-10)17-6-20(3,26-19(23)29-17)14-4-13(15(21)5-16(14)22)12-7-24-9-25-8-12/h4-5,7-9,17H,6H2,1-3H3,(H2,23,26)/t17-,20-/m0/s1

InChIKey:

UWUREBMKVJWTPP-PXNSSMCTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1onc(C)c1[CH]2C[C](C)(N=C(N)S2)c3cc(c(F)cc3F)c4cncnc4
OpenEye OEToolkits 2.0.4	Cc1c(c(on1)C)[C@@H]2C[C@@](N=C(S2)N)(C)c3cc(c(cc3F)F)c4cncnc4
OpenEye OEToolkits 2.0.4	Cc1c(c(on1)C)C2CC(N=C(S2)N)(C)c3cc(c(cc3F)F)c4cncnc4
CACTVS 3.385	Cc1onc(C)c1[C@@H]2C[C@](C)(N=C(N)S2)c3cc(c(F)cc3F)c4cncnc4

Name:

(4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

ChEMBL:

CHEMBL3427251

ZINC:

ZINC000221395115

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).