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BioLiP

PDB CCD ID: L35
Number of entries in BioLiP: 16
Chemical formula: C17 H16 Cl2 N2 O4
InChI: InChI=1S/C17H16Cl2N2O4/c1-17(2,15(22)23)25-14-5-3-12(4-6-14)20-16(24)21-13-8-10(18)7-11(19)9-13/h3-9H,1-2H3,(H,22,23)(H2,20,21,24)
InChIKey: OYJPTSMWFKGZJM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)(Oc1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C(=O)O)Oc1ccc(cc1)NC(=O)Nc2cc(cc(c2)Cl)Cl
ACDLabs 10.04Clc2cc(NC(=O)Nc1ccc(OC(C(=O)O)(C)C)cc1)cc(Cl)c2
Name:2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)PHENOXY]-2-METHYLPROPANOIC ACID
ChEMBL: CHEMBL76029
DrugBank: DB08077
ZINC: ZINC000003646141
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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