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BioLiP

PDB CCD ID: 1NO
Number of entries in BioLiP: 4
Chemical formula: C18 H20 F N5 O2 S2
InChI: InChI=1S/C18H20FN5O2S2/c1-10-12(9-27-18-23-15(20)8-16(21)24-18)22-17(28-10)11-3-4-13(25-2)14(7-11)26-6-5-19/h3-4,7-8H,5-6,9H2,1-2H3,(H4,20,21,23,24)
InChIKey: KKVXVGPJAGIJNR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N
CACTVS 3.370COc1ccc(cc1OCCF)c2sc(C)c(CSc3nc(N)cc(N)n3)n2
ACDLabs 12.01FCCOc1c(OC)ccc(c1)c2nc(c(s2)C)CSc3nc(N)cc(n3)N
Name:2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
ChEMBL: CHEMBL2426588
ZINC: ZINC000096283870
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)(download the PDF file).
  • 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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