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BioLiP

PDB CCD ID: FDI
Number of entries in BioLiP: 1
Chemical formula: C15 H20 N2 O4
InChI: InChI=1S/C15H20N2O4/c1-4-10(5-2)14(19)17-13-8-11(15(20)21)6-7-12(13)16-9(3)18/h6-8,10H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)
InChIKey: USKXJFHTBQWXCS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(CC)C(=O)Nc1cc(ccc1NC(=O)C)C(=O)O
ACDLabs 10.04O=C(Nc1cc(ccc1NC(=O)C)C(=O)O)C(CC)CC
CACTVS 3.341CCC(CC)C(=O)Nc1cc(ccc1NC(C)=O)C(O)=O
Name:4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID
DrugBank: DB07762
ZINC: ZINC000002047891
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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