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BioLiP

PDB CCD ID: A1ALQ
Number of entries in BioLiP: 1
Chemical formula: C23 H24 N8 O2
InChI: InChI=1S/C23H24N8O2/c1-23(2,3)19(15-5-6-18-22(29-15)33-8-7-32-18)30-21-13-9-16(28-20(13)25-12-26-21)14-11-27-31(4)17(14)10-24/h5-6,9,11-12,19H,7-8H2,1-4H3,(H2,25,26,28,30)/t19-/m1/s1
InChIKey: YUIKWGNWDHJBJA-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1ncc(c2[nH]c3ncnc(N[CH](c4ccc5OCCOc5n4)C(C)(C)C)c3c2)c1C#N
CACTVS 3.385Cn1ncc(c2[nH]c3ncnc(N[C@H](c4ccc5OCCOc5n4)C(C)(C)C)c3c2)c1C#N
OpenEye OEToolkits 2.0.7CC(C)(C)C(c1ccc2c(n1)OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C
OpenEye OEToolkits 2.0.7CC(C)(C)[C@@H](c1ccc2c(n1)OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C
ACDLabs 12.01N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NC(c1ccc2OCCOc2n1)C(C)(C)C
Name:(4M)-4-(4-{[(1S)-1-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile
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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