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BioLiP

PDB CCD ID: OXR
Number of entries in BioLiP: 2
Chemical formula: C20 H28 O2
InChI: InChI=1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+
InChIKey: PLIUCYCUYQIBDZ-RMWYGNQTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(C(CCC1=O)(C)C)\C=C\C(=C\C=C\C(=C\CO)\C)\C
CACTVS 3.341CC(=CCO)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C
CACTVS 3.341CC(=C\CO)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C
OpenEye OEToolkits 1.5.0CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CCO)C)C
ACDLabs 10.04O=C1C(=C(\C=C\C(=C\C=C\C(=C\CO)C)C)C(C)(C)CC1)C
Name:4-OXORETINOL
DrugBank: DB02699
ZINC: ZINC000012502479
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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