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BioLiP

PDB CCD ID: A1AN4
Number of entries in BioLiP: 2
Chemical formula: C21 H25 N5 O3
InChI: InChI=1S/C21H25N5O3/c1-4-22-21(27)15-10-14-19(25-15)23-11-24-20(14)26-18(12(2)3)13-5-6-16-17(9-13)29-8-7-28-16/h5-6,9-12,18H,4,7-8H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t18-/m0/s1
InChIKey: VWSLKHOHFKBICN-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)OCCO4)C(C)C
OpenEye OEToolkits 2.0.7CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)OCCO4)C(C)C
ACDLabs 12.01CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2OCCOc2c1)C(C)C
CACTVS 3.385CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4OCCOc4c3)c2c1
CACTVS 3.385CCNC(=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-ethyl-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).
  • 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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