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BioLiP

PDB CCD ID: 30Z
Number of entries in BioLiP: 4
Chemical formula: C18 H22 O4
InChI: InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKey: HCZKYJDFEPMADG-RYUDHWBXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc2ccc(O)c(O)c2
OpenEye OEToolkits 1.9.2CC(Cc1ccc(c(c1)O)O)C(C)Cc2ccc(c(c2)O)O
OpenEye OEToolkits 1.9.2C[C@@H](Cc1ccc(c(c1)O)O)[C@@H](C)Cc2ccc(c(c2)O)O
CACTVS 3.385C[CH](Cc1ccc(O)c(O)c1)[CH](C)Cc2ccc(O)c(O)c2
ACDLabs 12.01Oc1ccc(cc1O)CC(C)C(C)Cc2ccc(O)c(O)c2
Name:4-[(2R,3S)-3-[(3,4-DIHYDROXYPHENYL)METHYL]-2-METHYLBUTYL]BENZENE-1,2-DIOL
ChEMBL: CHEMBL4756087
ZINC: ZINC000000056472
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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