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BioLiP

PDB CCD ID: 7WT
Number of entries in BioLiP: 3
Chemical formula: C23 H34 O5
InChI: InChI=1S/C23H34O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,18-22,24-26H,2,7,10-16H2,(H,27,28)/b6-1-/t18-,19+,20+,21-,22+/m0/s1
InChIKey: HNPFPERDNWXAGS-NFVOFSAMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH](CC[CH]1[CH](O)C[CH](O)[CH]1CC=CCCCC(O)=O)CCc2ccccc2
CACTVS 3.385O[C@H](CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O)CCc2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC[C@@H](CC[C@H]2[C@@H](C[C@@H]([C@@H]2C/C=C\CCCC(=O)O)O)O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCC(CCC2C(CC(C2CC=CCCCC(=O)O)O)O)O
Name:Z-7-[(1R,2R,3R,5S)-3,5-bis(oxidanyl)-2-[(3R)-3-oxidanyl-5-phenyl-pentyl]cyclopentyl]hept-5-enoic acid;
7-[3,5-Dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid
ChEMBL: CHEMBL1050
ZINC: ZINC000013589951
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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