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BioLiP

PDB CCD ID: AXT
Number of entries in BioLiP: 16
Chemical formula: C40 H52 O4
InChI: InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1
InChIKey: MQZIGYBFDRPAKN-UWFIBFSHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C
CACTVS 3.341CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C(=O)[CH](O)CC2(C)C
CACTVS 3.341CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C
ACDLabs 10.04O=C2C(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C(=O)C(O)CC1(C)C)C)C)C)C)C)C(C)(C)CC2O)C
OpenEye OEToolkits 1.5.0CC1=C(C(C[C@@H](C1=O)O)(C)C)\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C(=O)[C@H](CC2(C)C)O)C)\C)\C
Name:ASTAXANTHIN;
3,3'-DIHYDROXY-BETA,BETA-CAROTENE-4,4'-DIONE
ChEMBL: CHEMBL1255871
DrugBank: DB06543
ZINC: ZINC000100042059
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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