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BioLiP Library

PDB CCD ID: AS7
Number of entries in BioLiP: 0
Chemical formula: C12 H13 N3 O3
InChI: InChI=1S/C12H13N3O3/c13-6-8-1-3-9(4-2-8)7-15-11(16)5-10(14)12(17)18/h1-4,10H,5,7,14H2,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKey: ZRGFVKOBJUGWGG-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc(ccc1CNC(=O)CC(C(=O)O)N)C#N
OpenEye OEToolkits 1.7.2c1cc(ccc1CNC(=O)C[C@@H](C(=O)O)N)C#N
CACTVS 3.370N[C@@H](CC(=O)NCc1ccc(cc1)C#N)C(O)=O
CACTVS 3.370N[CH](CC(=O)NCc1ccc(cc1)C#N)C(O)=O
ACDLabs 12.01O=C(O)C(N)CC(=O)NCc1ccc(C#N)cc1
Name:N4-(4-cyanobenzyl)-L-asparagine
ZINC: ZINC000098208675
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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