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BioLiP

PDB CCD ID: Z04
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N7 O4
InChI: InChI=1S/C16H19N7O4/c17-15(24)11-5-14(23(25)26)13(22-1-3-27-4-2-22)6-12(11)19-7-10-8-20-16(18)21-9-10/h5-6,8-9,19H,1-4,7H2,(H2,17,24)(H2,18,20,21)
InChIKey: HIONZGBUTNQAJK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1c(c(cc(c1[N+](=O)[O-])N2CCOCC2)NCc3cnc(nc3)N)C(=O)N
ACDLabs 12.01[O-][N+](=O)c2cc(C(=O)N)c(NCc1cnc(nc1)N)cc2N3CCOCC3
CACTVS 3.370NC(=O)c1cc(c(cc1NCc2cnc(N)nc2)N3CCOCC3)[N+]([O-])=O
Name:2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-(morpholin-4-yl)-5-nitrobenzamide
ZINC: ZINC000095920639
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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