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BioLiP

PDB CCD ID: W90
Number of entries in BioLiP: 2
Chemical formula: C13 H15 Cl2 N O3
InChI: InChI=1S/C13H15Cl2NO3/c1-13(2,7-12(18)19)6-11(17)16-10-4-8(14)3-9(15)5-10/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKey: RHQOVBPVXKPJBH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(CC(O)=O)CC(=O)Nc1cc(Cl)cc(Cl)c1
OpenEye OEToolkits 2.0.7CC(C)(CC(=O)Nc1cc(cc(c1)Cl)Cl)CC(=O)O
ACDLabs 12.01Clc1cc(NC(=O)CC(C)(C)CC(=O)O)cc(Cl)c1
Name:5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid
ZINC: ZINC000000101009
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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