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BioLiP Library

PDB CCD ID: A1AK1
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N5 O3
InChI: InChI=1S/C20H23N5O3/c1-11(2)17(12-4-5-15-16(8-12)28-7-6-27-15)25-19-13-9-14(20(26)21-3)24-18(13)22-10-23-19/h4-5,8-11,17H,6-7H2,1-3H3,(H,21,26)(H2,22,23,24,25)/t17-/m0/s1
InChIKey: UZPCBHYJXPREOY-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4OCCOc4c3)c2c1
ACDLabs 12.01CNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2OCCOc2c1)C(C)C
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(c1)OCCO2)Nc3c4cc([nH]c4ncn3)C(=O)NC
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccc2c(c1)OCCO2)Nc3c4cc([nH]c4ncn3)C(=O)NC
CACTVS 3.385CNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4OCCOc4c3)c2c1
Name:4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
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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