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BioLiP

PDB CCD ID: 45H
Number of entries in BioLiP: 0
Chemical formula: C40 H52 O2
InChI: InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
InChIKey: FDSDTBUPSURDBL-DKLMTRRASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C
CACTVS 3.385CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C)\C=C\C=C(C)\C=C\C2=C(C)C(=O)CCC2(C)C
OpenEye OEToolkits 1.7.6CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\C)\C)/C)/C
ACDLabs 12.01O=C1CCC(C)(C(=C1C)[C@H]=[C@H]C(C)=[C@H][C@H]=[C@H]C(=[C@H]\C=C\C=C(\C=C\C=C(\C=C\C=2C(C)(CCC(=O)C=2C)C)C)C)C)C
OpenEye OEToolkits 1.7.6CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C
Name:beta,beta-carotene-4,4'-dione;
Isomer of Canthaxanthin
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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