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BioLiP

PDB CCD ID: 7TH
Number of entries in BioLiP: 2
Chemical formula: C16 H16 N2 O4
InChI: InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)
InChIKey: WBSMIPAMAXNXFS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(ccc1NCCCc2ccccc2)[N+]([O-])=O
ACDLabs 12.01[O-][N+](=O)c1ccc(NCCCc2ccccc2)c(c1)C(=O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCNc2ccc(cc2C(=O)O)[N+](=O)[O-]
Name:5-nitro-2-[(3-phenylpropyl)amino]benzoic acid
ChEMBL: CHEMBL1256759
ZINC: ZINC000003873822
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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