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BioLiP

PDB CCD ID: 22Z
Number of entries in BioLiP: 1
Chemical formula: C19 H25 N5 O3
InChI: InChI=1S/C19H25N5O3/c1-2-3-4-5-9-22-17-11-16(23-13-14-7-6-8-21-12-14)15(19(20)25)10-18(17)24(26)27/h6-8,10-12,22-23H,2-5,9,13H2,1H3,(H2,20,25)
InChIKey: VYDLJENKOXKXDK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCCCCCNc1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2cccnc2
ACDLabs 12.01[O-][N+](=O)c2c(NCCCCCC)cc(NCc1cccnc1)c(C(=O)N)c2
CACTVS 3.370CCCCCCNc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)C(N)=O
Name:4-(hexylamino)-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
ZINC: ZINC000095921222
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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