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BioLiP Library

PDB CCD ID: A1AJI
Number of entries in BioLiP: 1
Chemical formula: C14 H18 N4 O2
InChI: InChI=1S/C14H18N4O2/c1-7-8(2)17-12-11(7)13(16-6-15-12)18-14(19)10-4-5-20-9(10)3/h6,9-10H,4-5H2,1-3H3,(H2,15,16,17,18,19)/t9-,10-/m0/s1
InChIKey: PQZYWGWWDMSQJB-UWVGGRQHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1OCC[C@H]1C(=O)Nc2ncnc3[nH]c(C)c(C)c23
OpenEye OEToolkits 2.0.7Cc1c([nH]c2c1c(ncn2)NC(=O)C3CCOC3C)C
OpenEye OEToolkits 2.0.7Cc1c([nH]c2c1c(ncn2)NC(=O)[C@@H]3CCO[C@@H]3C)C
ACDLabs 12.01CC1OCCC1C(=O)Nc1ncnc2[NH]c(C)c(C)c21
CACTVS 3.385C[CH]1OCC[CH]1C(=O)Nc2ncnc3[nH]c(C)c(C)c23
Name:(2S,3S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methyloxolane-3-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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