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BioLiP

PDB CCD ID: SBA
Number of entries in BioLiP: 1
Chemical formula: C22 H36 N2 O5
InChI: InChI=1S/C22H36N2O5/c1-15(2)11-18(20(25)14-28-5)23-21(26)19(12-16(3)4)24-22(27)29-13-17-9-7-6-8-10-17/h6-10,15-16,18-20,25H,11-14H2,1-5H3,(H,23,26)(H,24,27)/t18-,19-,20+/m0/s1
InChIKey: LHCNZPLAATYYPI-SLFFLAALSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@@H]([C@@H](COC)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
ACDLabs 10.04O=C(NC(CC(C)C)C(O)COC)C(NC(=O)OCc1ccccc1)CC(C)C
CACTVS 3.341COC[CH](O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1
OpenEye OEToolkits 1.5.0CC(C)CC(C(COC)O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
CACTVS 3.341COC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Name:CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKETONE
DrugBank: DB08526
ZINC: ZINC000033821514
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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