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BioLiP Library

PDB CCD ID: D9O
Number of entries in BioLiP: 1
Chemical formula: C28 H38 O8
InChI: InChI=1S/C28H38O8/c1-22-13-7-3-2-4-8-14-23(29)21-24(30)15-9-5-10-16-25(36-28(34)20-19-26(31)32)17-11-6-12-18-27(33)35-22/h2,4-6,8-12,14,16,18,22-25,29-30H,3,7,13,15,17,19-21H2,1H3,(H,31,32)/b4-2+,9-5+,11-6-,14-8-,16-10+,18-12+/t22-,23+,24+,25-/m1/s1
InChIKey: QPJULYYJHQTWML-RJAZCIHLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCCC=CC=CC(CC(CC=CC=CC(CC=CC=CC(=O)O1)OC(=O)CCC(=O)O)O)O
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)OC(=O)CCC(=O)O)O)O
CACTVS 3.385C[C@@H]1CCC\C=C\C=C/[C@H](O)C[C@@H](O)C\C=C\C=C\[C@H](C/C=C\C=C\C(=O)O1)OC(=O)CCC(O)=O
CACTVS 3.385C[CH]1CCCC=CC=C[CH](O)C[CH](O)CC=CC=C[CH](CC=CC=CC(=O)O1)OC(=O)CCC(O)=O
Name:4-[[(3~{E},5~{Z},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-14,16-bis(oxidanyl)-2-oxidanylidene-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxidanylidene-butanoic acid
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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