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BioLiP

PDB CCD ID: IL2
Number of entries in BioLiP: 3
Chemical formula: C22 H32 O4
InChI: InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15-,17+,18-,19+,20-,21-/m1/s1
InChIKey: HIFJCPQKFCZDDL-GBSCXWAGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC#CC[CH](C)[CH](O)C=C[CH]1[CH](O)C[CH]2CC(C[CH]12)=CCCCC(O)=O
CACTVS 3.370CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2CC(/C[C@H]12)=C\CCCC(O)=O
OpenEye OEToolkits 1.7.2CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O
OpenEye OEToolkits 1.7.2CC#CC[C@@H](C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O)O
ACDLabs 12.01O=C(O)CCC\C=C1/CC2CC(O)C(/C=C/C(O)C(C)CC#CC)C2C1
Name:(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid
ZINC: ZINC000003784120
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)(download the PDF file).
  • 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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