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BioLiP

PDB CCD ID: FIJ
Number of entries in BioLiP: 1
Chemical formula: C18 H18 Cl2 O4
InChI: InChI=1S/C18H18Cl2O4/c1-17(2)8-18(3,9-4-11(19)14(22)6-13(9)21)24-16-7-15(23)12(20)5-10(16)17/h4-7,21-23H,8H2,1-3H3/t18-/m0/s1
InChIKey: VSHLILKLIDPGCI-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1(CC(Oc2c1cc(c(c2)O)Cl)(C)c3cc(c(cc3O)O)Cl)C
CACTVS 3.385CC1(C)C[C@](C)(Oc2cc(O)c(Cl)cc12)c3cc(Cl)c(O)cc3O
OpenEye OEToolkits 2.0.4C[C@]1(CC(c2cc(c(cc2O1)O)Cl)(C)C)c3cc(c(cc3O)O)Cl
CACTVS 3.385CC1(C)C[C](C)(Oc2cc(O)c(Cl)cc12)c3cc(Cl)c(O)cc3O
Name:4-chloranyl-6-[(2~{S})-6-chloranyl-2,4,4-trimethyl-7-oxidanyl-3~{H}-chromen-2-yl]benzene-1,3-diol
ZINC: ZINC000001440847
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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