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BioLiP

PDB CCD ID: 3FL
Number of entries in BioLiP: 3
Chemical formula: C17 H22 N4 O4
InChI: InChI=1S/C17H22N4O4/c22-15-9-14(20-17(25)21-15)11-19-7-2-1-6-18-10-12-4-3-5-13(8-12)16(23)24/h3-5,8-9,18-19H,1-2,6-7,10-11H2,(H,23,24)(H2,20,21,22,25)
InChIKey: PLKKHOGCWCJFJX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(=O)O)CNCCCCNCC2=CC(=O)NC(=O)N2
ACDLabs 10.04O=C1NC(=CC(=O)N1)CNCCCCNCc2cc(C(=O)O)ccc2
CACTVS 3.341OC(=O)c1cccc(CNCCCCNCC2=CC(=O)NC(=O)N2)c1
Name:3-{[(4-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}butyl)amino]methyl}benzoic acid
ChEMBL: CHEMBL1213373
ZINC: ZINC000058583506
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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