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BioLiP

PDB CCD ID: P2E
Number of entries in BioLiP: 12
Chemical formula: C20 H32 O5
InChI: InChI=1S/C20H32O5/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/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
InChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O
CACTVS 3.341CCCCC[CH](O)C=C[CH]1[CH](O)CC(=O)[CH]1CC=CCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCC[C@@H](\C=C\[C@H]1[C@@H](CC(=O)[C@@H]1C\C=C/CCCC(=O)O)O)O
CACTVS 3.341CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
ACDLabs 10.04O=C1CC(O)C(/C=C/C(O)CCCCC)C1C\C=C/CCCC(=O)O
Name:(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid;
Prostaglandin E2
ChEMBL: CHEMBL548
DrugBank: DB00917
ZINC: ZINC000003830713
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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