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BioLiP

PDB CCD ID: 042
Number of entries in BioLiP: 1
Chemical formula: C16 H26 N2 O8
InChI: InChI=1S/C16H26N2O8/c1-5-7(3)9(15(22)23)17-13(20)10(8(4)19)18-14(21)11-12(26-11)16(24)25-6-2/h7-12,19H,5-6H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t7-,8+,9-,10-,11-,12-/m0/s1
InChIKey: QMPAEYUADYAXIX-XFVKVHEMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]1[C@H](O1)C(=O)OCC
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)O)NC(=O)C(C(C)O)NC(=O)C1C(O1)C(=O)OCC
CACTVS 3.341CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O
CACTVS 3.341CCOC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)O)C(=O)N[CH]([CH](C)CC)C(O)=O
ACDLabs 10.04O=C(NC(C(=O)NC(C(=O)O)C(C)CC)C(O)C)C1OC1C(=O)OCC
Name:N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-THREONYL-L-ISOLEUCINE;
CA042;
N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L-THREONYL-L-ISOLEUCINE
DrugBank: DB04579
ZINC: ZINC000014961482
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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