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BioLiP

PDB CCD ID: IJE
Number of entries in BioLiP: 1
Chemical formula: C17 H24 N3 O5 P
InChI: InChI=1S/C17H24N3O5P/c1-24-15-9-13-14(10-16(15)25-2)18-11-19-17(13)20-6-3-12(4-7-20)5-8-26(21,22)23/h9-12H,3-8H2,1-2H3,(H2,21,22,23)
InChIKey: SNLWMWQNJTVWKD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2ncnc(N3CCC(CC3)CC[P](O)(O)=O)c2cc1OC
ACDLabs 12.01OP(O)(CCC1CCN(CC1)c3c2cc(c(cc2ncn3)OC)OC)=O
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CCP(=O)(O)O
Name:{2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl}phosphonic acid
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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