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BioLiP

PDB CCD ID: 6GM
Number of entries in BioLiP: 20
Chemical formula: C22 H20 N6 O
InChI: InChI=1S/C22H20N6O/c23-22-26-20(16-7-9-19(29)10-8-16)13-21(27-22)28(14-17-5-1-3-11-24-17)15-18-6-2-4-12-25-18/h1-13,29H,14-15H2,(H2,23,26,27)
InChIKey: LXSAXBJSZAHFFN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccnc(c1)CN(Cc2ccccn2)c3cc(nc(n3)N)c4ccc(cc4)O
CACTVS 3.385Nc1nc(cc(n1)c2ccc(O)cc2)N(Cc3ccccn3)Cc4ccccn4
ACDLabs 12.01c1cc(ccc1c2nc(N)nc(c2)N(Cc3ccccn3)Cc4ccccn4)O
Name:4-(2-amino-6-{bis[(pyridin-2-yl)methyl]amino}pyrimidin-4-yl)phenol
ZINC: ZINC000584904742
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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