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BioLiP

PDB CCD ID: A6I
Number of entries in BioLiP: 2
Chemical formula: C25 H32 N4 O6
InChI: InChI=1S/C25H32N4O6/c1-16(2)13-21(28-25(33)35-15-19-7-5-4-6-8-19)24(32)27-17(3)22(30)26-14-18-9-11-20(12-10-18)23(31)29-34/h4-12,16-17,21,34H,13-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,33)(H,29,31)/t17-,21-/m0/s1
InChIKey: YPOCKHLJSRDPHY-UWJYYQICSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C)C(=O)NCc2ccc(cc2)C(=O)NO
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(C)C(=O)NCc1ccc(cc1)C(=O)NO)NC(=O)OCc2ccccc2
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)NCc1ccc(cc1)C(=O)NO)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
CACTVS 3.385CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc2ccc(cc2)C(=O)NO
Name:N-[(benzyloxy)carbonyl]-L-leucyl-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-L-alaninamide
ChEMBL: CHEMBL4459294
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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