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BioLiP

PDB CCD ID: 3FK
Number of entries in BioLiP: 0
Chemical formula: C10 H11 Cl2 N O2
InChI: InChI=1S/C10H11Cl2NO2/c1-13(2)9(10(14)15)6-3-7(11)5-8(12)4-6/h3-5,9H,1-2H3,(H,14,15)/t9-/m1/s1
InChIKey: FBZPIHFBJZHLPX-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)[C@H](c1cc(cc(c1)Cl)Cl)C(=O)O
CACTVS 3.385CN(C)[CH](C(O)=O)c1cc(Cl)cc(Cl)c1
CACTVS 3.385CN(C)[C@@H](C(O)=O)c1cc(Cl)cc(Cl)c1
OpenEye OEToolkits 1.7.6CN(C)C(c1cc(cc(c1)Cl)Cl)C(=O)O
ACDLabs 12.01Clc1cc(cc(Cl)c1)C(C(=O)O)N(C)C
Name:(2R)-(3,5-dichlorophenyl)(dimethylamino)ethanoic acid
ZINC: ZINC000037425148
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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