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BioLiP Library

PDB CCD ID: A1AMJ
Number of entries in BioLiP: 2
Chemical formula: C22 H25 N7 O2
InChI: InChI=1S/C22H25N7O2/c1-5-23-21(30)17-9-15-19(27-17)24-10-25-20(15)28-18(12(2)3)13-6-7-16-14(8-13)22(31)29(4)11-26-16/h6-12,18H,5H2,1-4H3,(H,23,30)(H2,24,25,27,28)/t18-/m0/s1
InChIKey: QSOWSMQWVSSXPN-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)C(=O)N(C=N4)C)C(C)C
ACDLabs 12.01CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2N=CN(C)C(=O)c2c1)C(C)C
OpenEye OEToolkits 2.0.7CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)C(=O)N(C=N4)C)C(C)C
CACTVS 3.385CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4N=CN(C)C(=O)c4c3)c2c1
CACTVS 3.385CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4N=CN(C)C(=O)c4c3)c2c1
Name:N-ethyl-4-{[(1S)-2-methyl-1-(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)propyl]amino}-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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