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BioLiP

PDB CCD ID: XPG
Number of entries in BioLiP: 4
Chemical formula: C20 H34 O5
InChI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1
InChIKey: GMVPRGQOIOIIMI-DWKJAMRDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)CCCCCCC1C(=O)CC(O)C1/C=C/C(O)CCCCC
OpenEye OEToolkits 1.7.6CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O
OpenEye OEToolkits 1.7.6CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O
CACTVS 3.385CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
CACTVS 3.385CCCCC[CH](O)C=C[CH]1[CH](O)CC(=O)[CH]1CCCCCCC(O)=O
Name:7-[(1R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid;
Prostaglandin E1
ChEMBL: CHEMBL495
DrugBank: DB00770
ZINC: ZINC000003813088
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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