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BioLiP Library

PDB CCD ID: A1AMD
Number of entries in BioLiP: 2
Chemical formula: C22 H22 N8 O2
InChI: InChI=1S/C22H22N8O2/c1-12(2)19(15-4-5-18-22(28-15)32-7-6-31-18)29-21-13-8-16(27-20(13)24-11-25-21)14-10-26-30(3)17(14)9-23/h4-5,8,10-12,19H,6-7H2,1-3H3,(H2,24,25,27,29)/t19-/m0/s1
InChIKey: TVKAXNHJIVHZSG-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(n1)OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C
OpenEye OEToolkits 2.0.7CC(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
CACTVS 3.385CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCCOc5n4
CACTVS 3.385CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCCOc5n4
Name:(4M)-4-(4-{[(1R)-1-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-6-yl)-2-methylpropyl]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)(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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