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BioLiP

PDB CCD ID: 58B
Number of entries in BioLiP: 2
Chemical formula: C8 H15 N3 O4
InChI: InChI=1S/C8H15N3O4/c1-4(9)8(15)11-5(7(10)14)2-3-6(12)13/h4-5H,2-3,9H2,1H3,(H2,10,14)(H,11,15)(H,12,13)/t4-,5+/m0/s1
InChIKey: NKUHWWPUOXOIIR-CRCLSJGQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)N
CACTVS 3.385C[CH](N)C(=O)N[CH](CCC(O)=O)C(N)=O
ACDLabs 12.01C(C(NC(C(N)C)=O)C(N)=O)CC(O)=O
OpenEye OEToolkits 1.9.2CC(C(=O)NC(CCC(=O)O)C(=O)N)N
CACTVS 3.385C[C@H](N)C(=O)N[C@H](CCC(O)=O)C(N)=O
Name:L-alanyl-D-alpha-glutamine
ChEMBL: CHEMBL1221945
ZINC: ZINC000002560935
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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