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BioLiP

PDB CCD ID: HKE
Number of entries in BioLiP: 1
Chemical formula: C17 H17 Cl2 N O4
InChI: InChI=1S/C17H17Cl2NO4/c1-10(2)24-17(22)11(3)20(16(21)14-8-5-9-23-14)15-12(18)6-4-7-13(15)19/h4-11H,1-3H3/t11-/m0/s1
InChIKey: QVXCXYZAVANRBK-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)OC(=O)[C@H](C)N(C(=O)c1occc1)c2c(Cl)cccc2Cl
OpenEye OEToolkits 2.0.6CC(C)OC(=O)C(C)N(c1c(cccc1Cl)Cl)C(=O)c2ccco2
OpenEye OEToolkits 2.0.6C[C@@H](C(=O)OC(C)C)N(c1c(cccc1Cl)Cl)C(=O)c2ccco2
CACTVS 3.385CC(C)OC(=O)[CH](C)N(C(=O)c1occc1)c2c(Cl)cccc2Cl
Name:propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate
ChEMBL: CHEMBL4440185
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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