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BioLiP

PDB CCD ID: F8M
Number of entries in BioLiP: 1
Chemical formula: C18 H19 N3 O4
InChI: InChI=1S/C18H19N3O4/c1-21(2)7-3-4-10-5-6-14-11(8-10)15(22)12-9-13(18(23)24)16(19)20-17(12)25-14/h5-6,8-9H,3-4,7H2,1-2H3,(H2,19,20)(H,23,24)
InChIKey: UFHZMIKXSGTKFX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCCc1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(O)=O
OpenEye OEToolkits 2.0.6CN(C)CCCc1ccc2c(c1)C(=O)c3cc(c(nc3O2)N)C(=O)O
ACDLabs 12.01CN(C)CCCc3ccc1c(C(c2c(O1)nc(c(c2)C(O)=O)N)=O)c3
Name:2-amino-7-[3-(dimethylamino)propyl]-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid;
7-[3-(dimethylamino)propyl] Analog of Amlexanox
ChEMBL: CHEMBL4287613
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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