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BioLiP

PDB CCD ID: 1W4
Number of entries in BioLiP: 2
Chemical formula: C25 H24 F N O2 S
InChI: InChI=1S/C25H24FNO2S/c1-16-11-18(12-17(2)24(16)28)5-6-19-13-20(15-22(14-19)27(3)4)25(29)30-23-9-7-21(26)8-10-23/h5-15,28H,1-4H3/b6-5+
InChIKey: HDIQCNNYMZBHKA-AATRIKPKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1O)C)C=Cc2cc(cc(c2)N(C)C)C(=O)Sc3ccc(cc3)F
CACTVS 3.385CN(C)c1cc(/C=C/c2cc(C)c(O)c(C)c2)cc(c1)C(=O)Sc3ccc(F)cc3
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1O)C)/C=C/c2cc(cc(c2)N(C)C)C(=O)Sc3ccc(cc3)F
CACTVS 3.385CN(C)c1cc(C=Cc2cc(C)c(O)c(C)c2)cc(c1)C(=O)Sc3ccc(F)cc3
ACDLabs 12.01O=C(Sc1ccc(F)cc1)c3cc(\C=C\c2cc(c(O)c(c2)C)C)cc(N(C)C)c3
Name:S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate
ZINC: ZINC000098208042
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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