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BioLiP

PDB CCD ID: X87
Number of entries in BioLiP: 1
Chemical formula: C16 H20 N6 O3
InChI: InChI=1S/C16H20N6O3/c17-4-2-6-20-14-8-13(21-10-11-3-1-5-19-9-11)12(16(18)23)7-15(14)22(24)25/h1,3,5,7-9,20-21H,2,4,6,10,17H2,(H2,18,23)
InChIKey: RAPSXQPDFJOVLN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NCCCNc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)C(N)=O
OpenEye OEToolkits 1.7.0c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])NCCCN
ACDLabs 12.01[O-][N+](=O)c2c(NCCCN)cc(NCc1cccnc1)c(C(=O)N)c2
Name:4-[(3-aminopropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
ZINC: ZINC000095920784
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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