SEQ2FUN

BioLiP

PDB CCD ID: 76V
Number of entries in BioLiP: 1
Chemical formula: C18 H30 N2 O7
InChI: InChI=1S/C18H30N2O7/c1-6-9(4)11(15(21)20-12(17(23)24)10(5)7-2)19-16(22)13-14(27-13)18(25)26-8-3/h9-14H,6-8H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t9-,10-,11-,12-,13-,14-/m0/s1
InChIKey: CFABOFMUPCWOPC-LHEWDLALSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCOC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)CC)C(=O)N[CH]([CH](C)CC)C(O)=O
CACTVS 3.341CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@@H]1[C@H](O1)C(=O)OCC
ACDLabs 10.04O=C(NC(C(=O)NC(C(=O)O)C(C)CC)C(C)CC)C1OC1C(=O)OCC
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)NC(C(C)CC)C(=O)O)NC(=O)C1C(O1)C(=O)OCC
Name:N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCYL-L-ISOLEUCINE;
CA076;
N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-ISOLEUCINE
ChEMBL: CHEMBL1230547
DrugBank: DB07225
ZINC: ZINC000014961474
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).