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BioLiP

PDB CCD ID: MOY
Number of entries in BioLiP: 2
Chemical formula: C19 H18 N2 O2 S
InChI: InChI=1S/C19H18N2O2S/c1-12-16(18(23)13-7-4-3-5-8-13)17(20-19(24)21(12)2)14-9-6-10-15(22)11-14/h3-11,17,22H,1-2H3,(H,20,24)/t17-/m1/s1
InChIKey: JGBBILLMZPWNFU-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C([C@H](NC(=S)N1C)c2cccc(c2)O)C(=O)c3ccccc3
ACDLabs 10.04S=C2NC(c1cccc(O)c1)C(=C(N2C)C)C(=O)c3ccccc3
OpenEye OEToolkits 1.5.0CC1=C(C(NC(=S)N1C)c2cccc(c2)O)C(=O)c3ccccc3
CACTVS 3.341CN1C(=C([CH](NC1=S)c2cccc(O)c2)C(=O)c3ccccc3)C
CACTVS 3.341CN1C(=C([C@H](NC1=S)c2cccc(O)c2)C(=O)c3ccccc3)C
Name:[(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE
ChEMBL: CHEMBL522806
DrugBank: DB08198
ZINC: ZINC000034778317
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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