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BioLiP

PDB CCD ID: QVM
Number of entries in BioLiP: 4
Chemical formula: C22 H30 O2
InChI: InChI=1S/C22H30O2/c1-17(9-6-7-14-23)10-8-11-18(2)12-13-21-19(3)15-20(24)16-22(21,4)5/h6-14,20,24H,15-16H2,1-5H3/b7-6+,10-8+,13-12+,17-9+,18-11+/t20-/m1/s1
InChIKey: BCNPTKKIVMTZFO-UWYNECTCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=O)C(C)(C)C[C@H](O)C1
OpenEye OEToolkits 2.0.7CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=O)/C)/C
CACTVS 3.385CC1=C(C=CC(C)=CC=CC(C)=CC=CC=O)C(C)(C)C[CH](O)C1
ACDLabs 12.01C1(C(=C(CC(O)C1)C)\C=C\C(\C)=C\C=C\C(=C\C=C\C=O)C)(C)C
OpenEye OEToolkits 2.0.7CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=O)C)C
Name:(2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal
ZINC: ZINC000096014233
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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