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BioLiP

PDB CCD ID: 19Z
Number of entries in BioLiP: 1
Chemical formula: C14 H13 N3 O4
InChI: InChI=1S/C14H13N3O4/c15-14(19)12-7-10(17(20)21)3-6-13(12)16-8-9-1-4-11(18)5-2-9/h1-7,16,18H,8H2,(H2,15,19)
InChIKey: MCZVEVRDKZUUIN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01[O-][N+](=O)c2ccc(NCc1ccc(O)cc1)c(C(=O)N)c2
OpenEye OEToolkits 1.7.2c1cc(ccc1CNc2ccc(cc2C(=O)N)[N+](=O)[O-])O
CACTVS 3.370NC(=O)c1cc(ccc1NCc2ccc(O)cc2)[N+]([O-])=O
Name:2-[(4-hydroxybenzyl)amino]-5-nitrobenzamide
ChEMBL: CHEMBL1728427
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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