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BioLiP

PDB CCD ID: J3L
Number of entries in BioLiP: 2
Chemical formula: C19 H27 N O6
InChI: InChI=1S/C19H27NO6/c1-5-6-7-8-9-10-14(21)15-16(22)13(20(4)17(15)23)11-19(26,12(2)3)18(24)25/h7-10,12-13,15,26H,5-6,11H2,1-4H3,(H,24,25)/b8-7+,10-9+/t13-,15+,19-/m0/s1
InChIKey: QTGRXFMVJJTPSQ-IGSUIHLESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC/C=C/C=C/C(=O)[C@@H]1C(=O)[C@@H](N(C1=O)C)C[C@](C(C)C)(C(=O)O)O
OpenEye OEToolkits 2.0.7CCCC=CC=CC(=O)C1C(=O)C(N(C1=O)C)CC(C(C)C)(C(=O)O)O
CACTVS 3.385CCCC=CC=CC(=O)[CH]1C(=O)[CH](C[C](O)(C(C)C)C(O)=O)N(C)C1=O
CACTVS 3.385CCC/C=C/C=C/C(=O)[C@@H]1C(=O)[C@H](C[C@](O)(C(C)C)C(O)=O)N(C)C1=O
Name:(2S)-3-methyl-2-[[(2S,4R)-1-methyl-4-[(2E,4E)-octa-2,4-dienoyl]-3,5-bis(oxidanylidene)pyrrolidin-2-yl]methyl]-2-oxidanyl-butanoic acid
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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