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BioLiP

PDB CCD ID: 87Q
Number of entries in BioLiP: 1
Chemical formula: C21 H36 O5
InChI: InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21+/m1/s1
InChIKey: DLJKPYFALUEJCK-IIELGFQLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCC[C](C)(O)C=C[CH]1[CH](O)C[CH](O)[CH]1CC=CCCCC(O)=O
OpenEye OEToolkits 2.0.7CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O
OpenEye OEToolkits 2.0.7CCCCC[C@@](C)(/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O
CACTVS 3.385CCCCC[C@](C)(O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Name:Z-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-methyl-3-oxidanyl-oct-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid;
7-[3,5-Dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic 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).
  • 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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