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BioLiP

PDB CCD ID: ETC
Number of entries in BioLiP: 4
Chemical formula: C22 H24 O2
InChI: InChI=1S/C22H24O2/c1-3-13-9-15-11-17(23)6-8-20(15)22-14(4-2)10-16-12-18(24)5-7-19(16)21(13)22/h5-8,11-14,23-24H,3-4,9-10H2,1-2H3/t13-,14-/m1/s1
InChIKey: MASYAWHPJCQLSW-ZIAGYGMSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC1Cc2cc(ccc2C3=C1c4ccc(cc4CC3CC)O)O
CACTVS 3.341CC[C@@H]1Cc2cc(O)ccc2C3=C1c4ccc(O)cc4C[C@H]3CC
CACTVS 3.341CC[CH]1Cc2cc(O)ccc2C3=C1c4ccc(O)cc4C[CH]3CC
OpenEye OEToolkits 1.5.0CC[C@@H]1Cc2cc(ccc2C3=C1c4ccc(cc4C[C@H]3CC)O)O
ACDLabs 10.04Oc4cc3c(C2=C(c1ccc(O)cc1CC2CC)C(CC)C3)cc4
Name:(R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL
ChEMBL: CHEMBL282489
ZINC: ZINC000003940885
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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