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BioLiP

PDB CCD ID: PTG
Number of entries in BioLiP: 7
Chemical formula: C20 H28 O3
InChI: InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7+,10-6+,18-13-/t17-/m0/s1
InChIKey: VHRUMKCAEVRUBK-XOVNXQNQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC\C=C\C=C1[C@H](C=CC1=O)C\C=C\CCCC(=O)O
CACTVS 3.341CCCCC\C=C\C=C/1[C@@H](C\C=C\CCCC(O)=O)C=CC/1=O
ACDLabs 10.04O=C\1C=CC(C/1=C\C=C\CCCCC)C/C=C/CCCC(=O)O
CACTVS 3.341CCCCCC=CC=C1[CH](CC=CCCCC(O)=O)C=CC1=O
OpenEye OEToolkits 1.5.0CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O
Name:(5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid;
15-deoxy-delta(12,14)-prostaglandin J2
ChEMBL: CHEMBL1210221
DrugBank: DB08435
ZINC: ZINC000038139032
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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