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BioLiP

PDB CCD ID: UQ4
Number of entries in BioLiP: 0
Chemical formula: C9 H8 N4 O5
InChI: InChI=1S/C9H8N4O5/c14-7(15)3-4-10-5-1-2-6(13(16)17)9-8(5)11-18-12-9/h1-2,10H,3-4H2,(H,14,15)
InChIKey: MWTXZSDNHVFODA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(=O)(CCNc1c2c(c(cc1)N(=O)=O)non2)O
OpenEye OEToolkits 2.0.7c1cc(c2c(c1NCCC(=O)O)non2)N(=O)=O
CACTVS 3.385OC(=O)CCNc1ccc(c2nonc12)[N](=O)=O
Name:N-(7-nitro-2,1,3-benzoxadiazol-4-yl)-beta-alanine
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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