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BioLiP Library

PDB CCD ID: D4J
Number of entries in BioLiP: 3
Chemical formula: C26 H18 Cl F N2 O3 S2
InChI: InChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(30-25(24)32,16-12-13-34-15-16)22-6-3-7-23(29-22)33-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,30,32)/t26-/m0/s1
InChIKey: XFNQOQKMMIFYDK-SANMLTNESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(ccc(c1)F)Oc5cccc(C2(CC(=C(C(=O)N2)Sc3c(Cl)cccc3)O)c4cscc4)n5
OpenEye OEToolkits 2.0.6c1ccc(c(c1)SC2=C(CC(NC2=O)(c3ccsc3)c4cccc(n4)Oc5ccc(cc5)F)O)Cl
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4cccc(Oc5ccc(F)cc5)n4
OpenEye OEToolkits 2.0.6c1ccc(c(c1)SC2=C(C[C@](NC2=O)(c3ccsc3)c4cccc(n4)Oc5ccc(cc5)F)O)Cl
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c3cscc3)c4cccc(Oc5ccc(F)cc5)n4
Name:(2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
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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