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BioLiP

PDB CCD ID: X88
Number of entries in BioLiP: 1
Chemical formula: C12 H11 N5 O3
InChI: InChI=1S/C12H11N5O3/c13-12(18)10-5-9(17(19)20)1-2-11(10)16-7-8-6-14-3-4-15-8/h1-6,16H,7H2,(H2,13,18)
InChIKey: PNGOOMNEARANOE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2cnccn2
ACDLabs 12.01[O-][N+](=O)c2ccc(NCc1nccnc1)c(C(=O)N)c2
CACTVS 3.370NC(=O)c1cc(ccc1NCc2cnccn2)[N+]([O-])=O
Name:5-nitro-2-[(pyrazin-2-ylmethyl)amino]benzamide
ChEMBL: CHEMBL2137768
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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