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BioLiP

PDB CCD ID: QDL
Number of entries in BioLiP: 1
Chemical formula: C40 H56 O3
InChI: InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
InChIKey: OFNSUWBAQRCHAV-OYQUVCAXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C
CACTVS 3.385CC1=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C]23O[C]2(C)C[CH](O)CC3(C)C)C(C)(C)C[CH](O)C1
OpenEye OEToolkits 3.1.0.0CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C
CACTVS 3.385CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1
Name:Antheraxanthin;
(1~{R},3~{S},6~{S})-1,5,5-trimethyl-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol
ZINC: ZINC000008214964
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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