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BioLiP

PDB CCD ID: 5QU
Number of entries in BioLiP: 1
Chemical formula: C19 H19 F2 N5 O S
InChI: InChI=1S/C19H19F2N5OS/c1-9-18(10(2)27-26-9)17-5-16(25-19(22)28-17)13-3-12(14(20)4-15(13)21)11-6-23-8-24-7-11/h3-4,6-8,16-17,19,25H,5,22H2,1-2H3/t16-,17-,19+/m0/s1
InChIKey: QXXCXVMLHLDXDN-JENIJYKNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c(c(on1)C)C2CC(NC(S2)N)c3cc(c(cc3F)F)c4cncnc4
OpenEye OEToolkits 2.0.4Cc1c(c(on1)C)[C@@H]2C[C@H](N[C@H](S2)N)c3cc(c(cc3F)F)c4cncnc4
CACTVS 3.385Cc1onc(C)c1[CH]2C[CH](N[CH](N)S2)c3cc(c(F)cc3F)c4cncnc4
CACTVS 3.385Cc1onc(C)c1[C@@H]2C[C@H](N[C@@H](N)S2)c3cc(c(F)cc3F)c4cncnc4
Name:(2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine
ZINC: ZINC000584905303
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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