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BioLiP

PDB CCD ID: NP2
Number of entries in BioLiP: 1
Chemical formula: C9 H13 N3 O2
InChI: InChI=1S/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2
InChIKey: GVGDDEYVTBKACE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)c1ccccc1NCCCN
OpenEye OEToolkits 1.5.0c1ccc(c(c1)NCCCN)[N+](=O)[O-]
CACTVS 3.341NCCCNc1ccccc1[N+]([O-])=O
Name:N-(3-AMINOPROPYL)-2-NITROBENZENAMINE
ChEMBL: CHEMBL1234797
DrugBank: DB08291
ZINC: ZINC000004045568
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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