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BioLiP

PDB CCD ID: DLX
Number of entries in BioLiP: 21
Chemical formula: C45 H66 O2
InChI: InChI=1S/C45H66O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,21,23,25,27,29-31,33-35H,11-20,22,24,26,28,32H2,1-8H3/b36-21-,37-23-,38-25-,39-27+,40-31+/t35-/m1/s1
InChIKey: HQTZEMLTZXAZEE-ZTUUOAHYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CCC[C@@H](C)CCCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CCC(/C)=C/CCC(/C)=C/CC1=CC(=O)c2ccccc2C1=O
OpenEye OEToolkits 2.0.7CC(C)CCCC(C)CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=CC(=O)c2ccccc2C1=O)C)C)C)C)C
CACTVS 3.385CC(C)CCC[CH](C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)c2ccccc2C1=O
OpenEye OEToolkits 2.0.7C[C@H](CCCC(C)C)CCC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C/CC/C(=C/CC1=CC(=O)c2ccccc2C1=O)/C)/C)/C)/C)/C
Name:2-[(2~{E},6~{E},10~{Z},14~{Z},18~{Z},23~{R})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaenyl]naphthalene-1,4-dione
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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