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BioLiP

PDB CCD ID: XL6
Number of entries in BioLiP: 5
Chemical formula: C23 H24 Cl2 N4 O4
InChI: InChI=1S/C23H24Cl2N4O4/c1-5-19(30)28-16-8-6-7-13(2)22(16)29-23-26-10-14(11-27-23)33-12-15-20(24)17(31-3)9-18(32-4)21(15)25/h6-11H,5,12H2,1-4H3,(H,28,30)(H,26,27,29)
InChIKey: HPDWTQKRQUCMTC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(OC)c(Cl)c(c(c(c1)OC)Cl)COc2cnc(nc2)Nc3c(NC(CC)=O)cccc3C
CACTVS 3.385CCC(=O)Nc1cccc(C)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2
OpenEye OEToolkits 2.0.6CCC(=O)Nc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)C
Name:N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-methylphenyl]propanamide
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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