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BioLiP

PDB CCD ID: X7E
Number of entries in BioLiP: 2
Chemical formula: C19 H18 F2 N2 O2 S
InChI: InChI=1S/C19H18F2N2O2S/c1-10-16(18(25)12-6-7-14(20)15(21)9-12)17(22-19(26)23(10)2)11-4-3-5-13(24)8-11/h3-9,17-18,24-25H,1-2H3,(H,22,26)/t17-,18+/m1/s1
InChIKey: WGZRWWKQRQTPSR-MSOLQXFVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CN1C(=C([CH](O)c2ccc(F)c(F)c2)[CH](NC1=S)c3cccc(O)c3)C
CACTVS 3.352CN1C(=C([C@@H](O)c2ccc(F)c(F)c2)[C@H](NC1=S)c3cccc(O)c3)C
ACDLabs 10.04S=C2NC(c1cccc(O)c1)C(=C(N2C)C)C(O)c3ccc(F)c(F)c3
OpenEye OEToolkits 1.6.1CC1=C(C(NC(=S)N1C)c2cccc(c2)O)C(c3ccc(c(c3)F)F)O
OpenEye OEToolkits 1.6.1CC1=C([C@H](NC(=S)N1C)c2cccc(c2)O)[C@H](c3ccc(c(c3)F)F)O
Name:(4R)-5-[(S)-(3,4-DIFLUOROPHENYL)(HYDROXY)METHYL]-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE;
(R)-(3,4-DIFLUOROPHENYL)(4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)
ZINC: ZINC000103560887
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)(download the PDF file).
  • 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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