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BioLiP

PDB CCD ID: X6A
Number of entries in BioLiP: 1
Chemical formula: C12 H11 Cl N6 O3
InChI: InChI=1S/C12H11ClN6O3/c13-8-2-9(7(11(14)20)1-10(8)19(21)22)16-3-6-4-17-12(15)18-5-6/h1-2,4-5,16H,3H2,(H2,14,20)(H2,15,17,18)
InChIKey: JNHRQRICVGMRKT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC(=O)c1cc(c(Cl)cc1NCc2cnc(N)nc2)[N+]([O-])=O
OpenEye OEToolkits 1.7.0c1c(c(cc(c1[N+](=O)[O-])Cl)NCc2cnc(nc2)N)C(=O)N
ACDLabs 12.01[O-][N+](=O)c2c(Cl)cc(NCc1cnc(nc1)N)c(C(=O)N)c2
Name:2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-chloro-5-nitrobenzamide
ZINC: ZINC000095920636
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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