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BioLiP

PDB CCD ID: 02L
Number of entries in BioLiP: 0
Chemical formula: C9 H18 N2 O3
InChI: InChI=1S/C9H18N2O3/c1-9(2,3)5-11-7(12)4-6(10)8(13)14/h6H,4-5,10H2,1-3H3,(H,11,12)(H,13,14)/t6-/m0/s1
InChIKey: KANDDIFOWGGKRK-LURJTMIESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)(C)CNC(=O)C[CH](N)C(O)=O
OpenEye OEToolkits 1.7.2CC(C)(C)CNC(=O)C[C@@H](C(=O)O)N
CACTVS 3.370CC(C)(C)CNC(=O)C[C@H](N)C(O)=O
OpenEye OEToolkits 1.7.2CC(C)(C)CNC(=O)CC(C(=O)O)N
ACDLabs 12.01O=C(NCC(C)(C)C)CC(N)C(=O)O
Name:N-(2,2-dimethylpropyl)-L-asparagine;
N-beta-neopentyl asparagine
ZINC: ZINC000098207747
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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