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BioLiP

PDB CCD ID: X85
Number of entries in BioLiP: 1
Chemical formula: C20 H26 N6 O4
InChI: InChI=1S/C20H26N6O4/c21-20(27)16-11-19(26(28)29)18(23-5-2-6-25-7-9-30-10-8-25)12-17(16)24-14-15-3-1-4-22-13-15/h1,3-4,11-13,23-24H,2,5-10,14H2,(H2,21,27)
InChIKey: CJWWRAGBHVIPTP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])NCCCN3CCOCC3
CACTVS 3.370NC(=O)c1cc(c(NCCCN2CCOCC2)cc1NCc3cccnc3)[N+]([O-])=O
ACDLabs 12.01[O-][N+](=O)c2cc(C(=O)N)c(NCc1cccnc1)cc2NCCCN3CCOCC3
Name:4-{[3-(morpholin-4-yl)propyl]amino}-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
ZINC: ZINC000095920785
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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