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BioLiP

PDB CCD ID: 19K
Number of entries in BioLiP: 1
Chemical formula: C17 H18 N6 O2 S
InChI: InChI=1S/C17H18N6O2S/c1-10-16(26-11(2)19-10)13-7-8-18-17(21-13)20-12-5-6-14(22(3)4)15(9-12)23(24)25/h5-9H,1-4H3,(H,18,20,21)
InChIKey: MYHBMTAGTIOCHM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(c(c3)[N+](=O)[O-])N(C)C
ACDLabs 12.01[O-][N+](=O)c1c(N(C)C)ccc(c1)Nc3nc(c2sc(nc2C)C)ccn3
CACTVS 3.370CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1[N+]([O-])=O
Name:N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine
ChEMBL: CHEMBL295484
ZINC: ZINC000003816085
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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