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BioLiP

PDB CCD ID: MCV
Number of entries in BioLiP: 4
Chemical formula: C16 H18 N4 O2 S
InChI: InChI=1S/C16H18N4O2S/c1-21-11-5-6-12(22-2)9(7-11)3-4-10-8-23-15-13(10)14(17)19-16(18)20-15/h5-8H,3-4H2,1-2H3,(H4,17,18,19,20)
InChIKey: XJFDLPAAAIBWID-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1ccc(c(c1)CCc2csc3c2c(nc(n3)N)N)OC
CACTVS 3.370COc1ccc(OC)c(CCc2csc3nc(N)nc(N)c23)c1
ACDLabs 12.01n1c(c2c(nc1N)scc2CCc3cc(OC)ccc3OC)N
Name:5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine
ChEMBL: CHEMBL107023
ZINC: ZINC000005889010
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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