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BioLiP

PDB CCD ID: 2VZ
Number of entries in BioLiP: 1
Chemical formula: C21 H24 O2
InChI: InChI=1S/C21H24O2/c1-15(6-4-7-16(2)14-21(22)23)12-18-8-5-9-19-13-17(3)10-11-20(18)19/h4,6-7,10-14H,5,8-9H2,1-3H3,(H,22,23)/b7-4+,15-6-,16-14+,18-12+
InChIKey: KHXSEEGTXMJURJ-JUPRZYRNSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)\C=C(\C=C\C=C(/C=C2/c1ccc(cc1CCC2)C)C)C
CACTVS 3.385CC(C=CC=C(C)C=C1CCCc2cc(C)ccc12)=CC(O)=O
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1)CCCC2=CC(=CC=CC(=CC(=O)O)C)C
OpenEye OEToolkits 1.7.6Cc1ccc\2c(c1)CCC/C2=C\C(=C/C=C/C(=C/C(=O)O)/C)\C
CACTVS 3.385CC(/C=C/C=C(C)\C=C1/CCCc2cc(C)ccc12)=C\C(O)=O
Name:(2E,4E,6Z,8E)-3,7-dimethyl-8-(6-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid
ChEMBL: CHEMBL3289658
ZINC: ZINC000098208328

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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