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BioLiP

PDB CCD ID: 6EY
Number of entries in BioLiP: 4
Chemical formula: C21 H16 Cl N O3 S2
InChI: InChI=1S/C21H16ClNO3S2/c22-16-6-1-2-7-18(16)28-19-17(25)11-21(23-20(19)26,14-8-9-27-12-14)13-4-3-5-15(24)10-13/h1-10,12,24-25H,11H2,(H,23,26)/t21-/m1/s1
InChIKey: OMRJWBOJLQCFAO-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4cccc(O)c4
OpenEye OEToolkits 2.0.4c1ccc(c(c1)SC2=C(CC(NC2=O)(c3cccc(c3)O)c4ccsc4)O)Cl
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c3cscc3)c4cccc(O)c4
OpenEye OEToolkits 2.0.4c1ccc(c(c1)SC2=C(C[C@@](NC2=O)(c3cccc(c3)O)c4ccsc4)O)Cl
ACDLabs 12.01C=1(C(=O)NC(CC=1O)(c2cccc(O)c2)c3ccsc3)Sc4ccccc4Cl
Name:(6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one
ZINC: ZINC000584904760
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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