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BioLiP

PDB CCD ID: WXF
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N4 O3
InChI: InChI=1S/C12H14N4O3/c1-7-6-16(4-5-19-7)11(17)8-2-3-13-10-9(8)14-12(18)15-10/h2-3,7H,4-6H2,1H3,(H2,13,14,15,18)/t7-/m1/s1
InChIKey: HZXBKRVXTGQUNC-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC1CN(CCO1)C(=O)c1ccnc2[NH]c(O)nc21
OpenEye OEToolkits 2.0.7CC1CN(CCO1)C(=O)c2ccnc3c2nc([nH]3)O
OpenEye OEToolkits 2.0.7C[C@@H]1CN(CCO1)C(=O)c2ccnc3c2nc([nH]3)O
CACTVS 3.385C[CH]1CN(CCO1)C(=O)c2ccnc3[nH]c(O)nc23
CACTVS 3.385C[C@@H]1CN(CCO1)C(=O)c2ccnc3[nH]c(O)nc23
Name:(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)[(2R)-2-methylmorpholin-4-yl]methanone
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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