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BioLiP

PDB CCD ID: 59A
Number of entries in BioLiP: 1
Chemical formula: C12 H19 N O6
InChI: InChI=1S/C12H19NO6/c1-4-6(3)7(11(15)16)13-10(14)8-9(19-8)12(17)18-5-2/h6-9H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,7-,8-,9-/m0/s1
InChIKey: MZJYLQZZISBOTF-JBDRJPRFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(O)=O
CACTVS 3.341CCOC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)CC)C(O)=O
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H]1[C@H](O1)C(=O)OCC
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)O)NC(=O)C1C(O1)C(=O)OCC
ACDLabs 10.04O=C(NC(C(=O)O)C(C)CC)C1OC1C(=O)OCC
Name:N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCINE;
CA059;
N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L-ISOLEUCINE
ChEMBL: CHEMBL1230379
DrugBank: DB07160
ZINC: ZINC000014961462
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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