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BioLiP

PDB CCD ID: X3H
Number of entries in BioLiP: 2
Chemical formula: C19 H34 O4
InChI: InChI=1S/C19H34O4/c1-6-8-9-13(3)19(22-5)14(4)16(20)12-17-15(7-2)10-11-18(21)23-17/h6,8,13-17,19-20H,7,9-12H2,1-5H3/b8-6+/t13-,14-,15+,16+,17+,19+/m0/s1
InChIKey: UKUHYDSKNMYCAN-FSEPSNHWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC1CCC(=O)OC1CC(C(C)C(C(C)CC=CC)OC)O
OpenEye OEToolkits 1.7.6CC[C@@H]1CCC(=O)O[C@@H]1C[C@H]([C@H](C)[C@@H]([C@@H](C)C/C=C/C)OC)O
CACTVS 3.385CC[C@@H]1CCC(=O)O[C@@H]1C[C@@H](O)[C@H](C)[C@H](OC)[C@@H](C)C/C=C/C
CACTVS 3.385CC[CH]1CCC(=O)O[CH]1C[CH](O)[CH](C)[CH](OC)[CH](C)CC=CC
Name:PIRONETIN
ZINC: ZINC000238773424
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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