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BioLiP

PDB CCD ID: 0ZB
Number of entries in BioLiP: 1
Chemical formula: C18 H25 N3 O6
InChI: InChI=1S/C18H25N3O6/c1-11(2)8-13(17(25)21-27)16(24)20-14(9-15(22)23)18(26)19-10-12-6-4-3-5-7-12/h3-7,11,13-14,27H,8-10H2,1-2H3,(H,19,26)(H,20,24)(H,21,25)(H,22,23)/t13-,14-/m0/s1
InChIKey: JXOYCIWPPBHZCO-KBPBESRZSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NO)C(C(=O)NC(C(=O)NCc1ccccc1)CC(=O)O)CC(C)C
CACTVS 3.352CC(C)C[CH](C(=O)NO)C(=O)N[CH](CC(O)=O)C(=O)NCc1ccccc1
CACTVS 3.352CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](CC(O)=O)C(=O)NCc1ccccc1
Name:N-benzyl-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alpha-asparagine
ZINC: ZINC000013528370
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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