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BioLiP

PDB CCD ID: RKZ
Number of entries in BioLiP: 2
Chemical formula: C21 H22 N6 O
InChI: InChI=1S/C21H22N6O/c1-13(28-16-6-4-3-5-7-16)12-27-14(2)24-18-9-8-17(25-21(18)27)15-10-19(22)26-20(23)11-15/h3-11,13H,12H2,1-2H3,(H4,22,23,26)/t13-/m1/s1
InChIKey: PUGXENIKUPHCAF-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc2ccc(nc2n1CC(C)Oc3ccccc3)c4cc(nc(c4)N)N
CACTVS 3.385C[CH](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4ccccc4
OpenEye OEToolkits 2.0.7Cc1nc2ccc(nc2n1C[C@@H](C)Oc3ccccc3)c4cc(nc(c4)N)N
CACTVS 3.385C[C@H](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4ccccc4
Name:4-[2-methyl-3-[(2~{R})-2-phenoxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
ChEMBL: CHEMBL4575900
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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