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BioLiP

PDB CCD ID: GN2
Number of entries in BioLiP: 4
Chemical formula: C25 H23 Cl N2 O3 S2
InChI: InChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,29H,10-13,15H2,(H,27,30)/t25-/m0/s1
InChIKey: SUFXXEIVBZJOAP-VWLOTQADSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4ccc(cc4)N5CCOCC5
OpenEye OEToolkits 2.0.5c1ccc(c(c1)SC2=C(CC(NC2=O)(c3ccc(cc3)N4CCOCC4)c5ccsc5)O)Cl
OpenEye OEToolkits 2.0.5c1ccc(c(c1)SC2=C(C[C@](NC2=O)(c3ccc(cc3)N4CCOCC4)c5ccsc5)O)Cl
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)N[C@](C1)(c3cscc3)c4ccc(cc4)N5CCOCC5
Name:(2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one
ChEMBL: CHEMBL4589484
ZINC: ZINC000584905560
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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