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BioLiP

PDB CCD ID: V4R
Number of entries in BioLiP: 1
Chemical formula: C15 H20 O2
InChI: InChI=1S/C15H20O2/c1-10-8-11-6-4-5-7-15(2,3)13(11)9-12(10)14(16)17/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKey: OKYQUEUSNCCTIQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c1cc2c(CCCCC2(C)C)cc1C
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1C(=O)O)C(CCCC2)(C)C
CACTVS 3.385Cc1cc2CCCCC(C)(C)c2cc1C(O)=O
Name:3,9,9-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylic acid
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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