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BioLiP

PDB CCD ID: 9OH
Number of entries in BioLiP: 1
Chemical formula: C18 H32 O4
InChI: InChI=1S/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+/t15-,16+,17+/m0/s1
InChIKey: WCCLYKMJXGYGEN-WFZKJPOOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCC[CH]1O[CH]1C=C[CH](O)CCCCCCCC(O)=O
ACDLabs 10.04O=C(O)CCCCCCCC(O)/C=C/C1OC1CCCCC
OpenEye OEToolkits 1.5.0CCCCCC1C(O1)C=CC(CCCCCCCC(=O)O)O
OpenEye OEToolkits 1.5.0CCCCC[C@@H]1[C@H](O1)\C=C\[C@H](CCCCCCCC(=O)O)O
CACTVS 3.341CCCCC[C@H]1O[C@@H]1/C=C/[C@@H](O)CCCCCCCC(O)=O
Name:(TRANS-12,13-EPOXY)-9-HYDROXY-10(E)-OCTADECENOIC ACID
ZINC: ZINC000005973325
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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