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BioLiP

PDB CCD ID: EP0
Number of entries in BioLiP: 4
Chemical formula: C17 H28 N2 O7
InChI: InChI=1S/C17H28N2O7/c1-4-10(3)14(15(22)19-8-6-7-11(19)16(23)24)18-13(21)9-12(20)17(25)26-5-2/h10-12,14,20H,4-9H2,1-3H3,(H,18,21)(H,23,24)/t10-,11-,12+,14-/m0/s1
InChIKey: XMBVSOIOHZNPHI-FMSGJZPZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCOC(=O)[CH](O)CC(=O)N[CH]([CH](C)CC)C(=O)N1CCC[CH]1C(O)=O
CACTVS 3.341CCOC(=O)[C@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
ACDLabs 10.04O=C(O)C1N(C(=O)C(NC(=O)CC(O)C(=O)OCC)C(C)CC)CCC1
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)N1CCCC1C(=O)O)NC(=O)CC(C(=O)OCC)O
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)C[C@H](C(=O)OCC)O
Name:N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L-proline;
epoxy succinyl inhibitor
ZINC: ZINC000058632259
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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