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BioLiP

PDB CCD ID: 20G
Number of entries in BioLiP: 2
Chemical formula: C17 H22 Cl2 N2 O3 S
InChI: InChI=1S/C17H22Cl2N2O3S/c18-12-3-4-15(14(19)10-12)24-11-17(23)21-7-5-13(6-8-21)20-16(22)2-1-9-25/h3-4,10,13,25H,1-2,5-9,11H2,(H,20,22)
InChIKey: ZPXCEHMKUTXHRZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N1CCC(NC(=O)CCCS)CC1)COc2ccc(Cl)cc2Cl
OpenEye OEToolkits 1.7.6c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)NC(=O)CCCS
CACTVS 3.385SCCCC(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
Name:N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sulfanylbutanamide
ChEMBL: CHEMBL4303198
ZINC: ZINC000098208070
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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