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BioLiP

PDB CCD ID: 6GH
Number of entries in BioLiP: 20
Chemical formula: C20 H18 N6 S
InChI: InChI=1S/C20H18N6S/c21-20-24-18(15-7-10-27-14-15)11-19(25-20)26(12-16-5-1-3-8-22-16)13-17-6-2-4-9-23-17/h1-11,14H,12-13H2,(H2,21,24,25)
InChIKey: GNKFSGIISAKKRV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccnc(c1)CN(Cc2ccccn2)c3cc(nc(n3)N)c4ccsc4
ACDLabs 12.01c4c(CN(c2cc(c1ccsc1)nc(n2)N)Cc3ccccn3)nccc4
CACTVS 3.385Nc1nc(cc(n1)c2cscc2)N(Cc3ccccn3)Cc4ccccn4
Name:N~4~,N~4~-bis[(pyridin-2-yl)methyl]-6-(thiophen-3-yl)pyrimidine-2,4-diamine
ChEMBL: CHEMBL4533770
ZINC: ZINC000584904704
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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