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BioLiP

PDB CCD ID: MK3
Number of entries in BioLiP: 1
Chemical formula: C20 H15 N5 O2 S
InChI: InChI=1S/C20H15N5O2S/c1-22-19(27)17-9-12-3-2-11(8-16(12)28-17)14-10-13(4-5-15(14)26)24-18-6-7-23-20(21)25-18/h2-10,26H,1H2,(H3,21,23,24,25)
InChIKey: KCQAKLMJFBAMFX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C=NC(=O)c1cc2ccc(cc2s1)c3cc(ccc3O)Nc4ccnc(n4)N
CACTVS 3.352Nc1nccc(Nc2ccc(O)c(c2)c3ccc4cc(sc4c3)C(=O)N=C)n1
Name:6-{5-[(2-aminopyrimidin-4-yl)amino]-2-hydroxyphenyl}-N-methylidene-1-benzothiophene-2-carboxamide;
6-(5-(2-aminopyrimidin-4-ylamino)-2-hydroxyphenyl)-N-methylbenzo[b]thiophene-2-carboxamide
ZINC: ZINC000058650277
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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