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BioLiP

PDB CCD ID: RAC
Number of entries in BioLiP: 2
Chemical formula: C18 H18 N2 O5
InChI: InChI=1S/C18H18N2O5/c1-20(2)16(21)14-5-3-4-6-15(14)19-18(24)25-11-12-7-9-13(10-8-12)17(22)23/h3-10H,11H2,1-2H3,(H,19,24)(H,22,23)
InChIKey: WBKIRHATIRDZAH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)C(=O)c1ccccc1NC(=O)OCc2ccc(cc2)C(=O)O
CACTVS 3.341CN(C)C(=O)c1ccccc1NC(=O)OCc2ccc(cc2)C(O)=O
ACDLabs 10.04O=C(N(C)C)c1ccccc1NC(=O)OCc2ccc(cc2)C(=O)O
Name:4-(2-DIMETHYLCARBAMOYL-PHENYLCARBAMOYLOXYMETHYL)-BENZOIC ACID
ZINC: ZINC000002047722
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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