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BioLiP

PDB CCD ID: 7MP
Number of entries in BioLiP: 2
Chemical formula: C22 H18 F3 N6 O2
InChI: InChI=1S/C22H17F3N6O2/c1-12-6-7-16(28-19(32)13-4-3-5-15(8-13)22(23,24)25)9-17(12)31-11-14-10-27-20(26)29-18(14)30(2)21(31)33/h3-11,26H,1-2H3,(H,28,32)/p+1
InChIKey: SQOIIWIQKKMCCG-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1N2C=C3C=NC(=NC3=[N+](C2=O)C)N)NC(=O)c4cccc(c4)C(F)(F)F
ACDLabs 10.04FC(F)(F)c1cccc(c1)C(=O)Nc4cc(N3C(=O)[N+](=C2N=C(N=CC2=C3)N)C)c(cc4)C
CACTVS 3.341Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1N3C=C4C=NC(=NC4=[N+](C)C3=O)N
Name:7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(TRIFLUOROMETHYL)BENZOYL]AMINO}PHENYL)-2-OXO-2,3-DIHYDROPYRIMIDO[4,5-D]PYRIMIDIN-1-IUM
ZINC: ZINC000016052128
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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