SEQ2FUN

BioLiP

PDB CCD ID: NP1
Number of entries in BioLiP: 1
Chemical formula: C10 H15 N3 O2
InChI: InChI=1S/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(7-8)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3
InChIKey: FKZUPMCBVURANR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)[N+](=O)[O-])NCCCN
CACTVS 3.341Cc1ccc(NCCCN)c(c1)[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)c1cc(ccc1NCCCN)C
Name:N-(3-AMINOPROPYL)-4-METHYL-2-NITROBENZENAMINE
ChEMBL: CHEMBL609728
DrugBank: DB05492
ZINC: ZINC000028644947
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).