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BioLiP

PDB CCD ID: 5K1
Number of entries in BioLiP: 2
Chemical formula: C20 H22 O2 S
InChI: InChI=1S/C20H22O2S/c1-23-19-4-2-3-16(13-19)20(14-5-9-17(21)10-6-14)15-7-11-18(22)12-8-15/h5-12,19,21-22H,2-4,13H2,1H3/t19-/m0/s1
InChIKey: OTONLNOSZVKIHK-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CS[CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
CACTVS 3.385CS[C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
ACDLabs 12.01Oc1ccc(cc1)/C(c2ccc(cc2)O)=C3/CC(CCC3)SC
OpenEye OEToolkits 1.9.2CSC1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1
OpenEye OEToolkits 1.9.2CS[C@H]1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1
Name:4,4'-{[(3S)-3-(methylsulfanyl)cyclohexylidene]methanediyl}diphenol
ZINC: ZINC000584904828
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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