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BioLiP

PDB CCD ID: J2X
Number of entries in BioLiP: 16
Chemical formula: C30 H26 O4
InChI: InChI=1S/C30H26O4/c31-19-30(17-21-6-10-25(32)11-7-21)18-28-24(14-20-4-2-1-3-5-20)15-23(16-27(28)29(30)34)22-8-12-26(33)13-9-22/h1-13,15-16,31-33H,14,17-19H2/t30-/m0/s1
InChIKey: OCWYWPXFECTDDD-PMERELPUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@]1(Cc2ccc(O)cc2)Cc3c(Cc4ccccc4)cc(cc3C1=O)c5ccc(O)cc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cc2cc(cc3c2CC(C3=O)(Cc4ccc(cc4)O)CO)c5ccc(cc5)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cc2cc(cc3c2C[C@@](C3=O)(Cc4ccc(cc4)O)CO)c5ccc(cc5)O
CACTVS 3.385OC[C]1(Cc2ccc(O)cc2)Cc3c(Cc4ccccc4)cc(cc3C1=O)c5ccc(O)cc5
Name:(2~{S})-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-(phenylmethyl)-3~{H}-inden-1-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)(download the PDF file).
  • 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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