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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: X07
Number of entries in BioLiP: 1
Chemical formula: C13 H12 N4 O3
InChI: InChI=1S/C13H12N4O3/c14-13(18)11-6-10(17(19)20)3-4-12(11)16-8-9-2-1-5-15-7-9/h1-7,16H,8H2,(H2,14,18)
InChIKey: YGOUPMYBESSSAI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01[O-][N+](=O)c2ccc(NCc1cccnc1)c(C(=O)N)c2
OpenEye OEToolkits 1.7.0c1cc(cnc1)CNc2ccc(cc2C(=O)N)[N+](=O)[O-]
CACTVS 3.370NC(=O)c1cc(ccc1NCc2cccnc2)[N+]([O-])=O
Name:5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
ChEMBL: CHEMBL1530562
ZINC: ZINC000004755142

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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