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BioLiP Library

PDB CCD ID: D9F
Number of entries in BioLiP: 2
Chemical formula: C24 H34 O5
InChI: InChI=1S/C24H34O5/c1-20-13-7-3-2-4-8-16-22(26)19-23(27)17-11-5-9-14-21(25)15-10-6-12-18-24(28)29-20/h2,4-6,8-12,14,16,18,20-23,25-27H,3,7,13,15,17,19H2,1H3/b4-2+,10-6+,11-5+,14-9+,16-8-,18-12-/t20-,21-,22+,23+/m1/s1
InChIKey: XXDIJWSZFWZBRM-LZAGWGSOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1CCC/C=C/C=C\[C@@H](C[C@H](C/C=C/C=C/[C@H](C/C=C/C=C\C(=O)O1)O)O)O
OpenEye OEToolkits 2.0.7CC1CCCC=CC=CC(CC(CC=CC=CC(CC=CC=CC(=O)O1)O)O)O
CACTVS 3.385C[CH]1CCCC=CC=C[CH](O)C[CH](O)CC=CC=C[CH](O)CC=CC=CC(=O)O1
CACTVS 3.385C[C@@H]1CCC\C=C\C=C/[C@H](O)C[C@@H](O)C\C=C\C=C\[C@@H](O)C\C=C\C=C/C(=O)O1
Name:(3~{Z},5~{E},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-8,14,16-tris(oxidanyl)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
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)(download the PDF file).
  • 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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