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BioLiP

PDB CCD ID: 0WE
Number of entries in BioLiP: 19
Chemical formula: C22 H23 N3 O3
InChI: InChI=1S/C22H23N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,24,26)
InChIKey: WDNCPCMRTFYNIQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2ccccc2oc1CN(C)C(=O)CCc3cc4c(nc3)NC(=O)CC4
ACDLabs 12.01O=C2Nc1ncc(cc1CC2)CCC(=O)N(C)Cc4oc3ccccc3c4C
CACTVS 3.370CN(Cc1oc2ccccc2c1C)C(=O)CCc3cnc4NC(=O)CCc4c3
Name:N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide
ZINC: ZINC000095921071
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).
  • 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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