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BioLiP

PDB CCD ID: D4S
Number of entries in BioLiP: 8
Chemical formula: C21 H16 Cl N O3 S2
InChI: InChI=1S/C21H16ClNO3S2/c22-16-6-1-2-7-18(16)28-19-17(24)11-21(26-20(19)25,14-8-9-27-12-14)13-4-3-5-15(23)10-13/h1-10,12,24H,11,23H2/t21-/m1/s1
InChIKey: UHNGEDKMVUGEAD-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4ccc(SC=2C(OC(c1cccc(c1)N)(CC=2O)c3cscc3)=O)c(c4)Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)SC2=C(CC(OC2=O)(c3cccc(c3)N)c4ccsc4)O)Cl
CACTVS 3.385Nc1cccc(c1)[C@]2(CC(=C(Sc3ccccc3Cl)C(=O)O2)O)c4cscc4
OpenEye OEToolkits 2.0.6c1ccc(c(c1)SC2=C(C[C@@](OC2=O)(c3cccc(c3)N)c4ccsc4)O)Cl
CACTVS 3.385Nc1cccc(c1)[C]2(CC(=C(Sc3ccccc3Cl)C(=O)O2)O)c4cscc4
Name:(6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-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).
  • 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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