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BioLiP

PDB CCD ID: WHW
Number of entries in BioLiP: 2
Chemical formula: C18 H28 O3
InChI: InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16+/m0/s1
InChIKey: PMTMAFAPLCGXGK-TTXFDSJOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC=CC[CH]1[CH](CCCCCCCC(O)=O)C=CC1=O
CACTVS 3.385CC\C=C/C[C@@H]1[C@@H](CCCCCCCC(O)=O)C=CC1=O
OpenEye OEToolkits 1.7.6CC/C=C\C[C@@H]1[C@H](C=CC1=O)CCCCCCCC(=O)O
OpenEye OEToolkits 1.7.6CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O
ACDLabs 12.01O=C(O)CCCCCCCC1C=CC(=O)C1C\C=C/CC
Name:9S,13R-12-OXOPHYTODIENOIC ACID
ChEMBL: CHEMBL3120607
ZINC: ZINC000013512454
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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