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BioLiP

PDB CCD ID: DYK
Number of entries in BioLiP: 2
Chemical formula: C24 H26 N6 O2
InChI: InChI=1S/C24H26N6O2/c1-30-11-7-16(8-12-30)32-17-3-4-21(23(13-17)31-2)29-24-26-10-6-20(28-24)19-14-27-22-15-25-9-5-18(19)22/h3-6,9-10,13-16,27H,7-8,11-12H2,1-2H3,(H,26,28,29)
InChIKey: FTZQWKAIKYEWPM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(OC2CCN(C)CC2)ccc1Nc3nccc(n3)c4c[nH]c5cnccc45
ACDLabs 12.01O(c4ccc(Nc3nc(c2c1ccncc1nc2)ccn3)c(OC)c4)C5CCN(C)CC5
OpenEye OEToolkits 1.7.6CN1CCC(CC1)Oc2ccc(c(c2)OC)Nc3nccc(n3)c4c[nH]c5c4ccnc5
Name:N-{2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]phenyl}-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
ChEMBL: CHEMBL3421972
ZINC: ZINC000231374352
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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