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BioLiP Library

PDB CCD ID: BY2
Number of entries in BioLiP: 1
Chemical formula: C14 H22 N2 O3
InChI: InChI=1S/C14H22N2O3/c1-6-16(5)14(18)19-11-7-8-13(17)12(9-11)10(2)15(3)4/h7-10,17H,6H2,1-5H3/t10-/m1/s1
InChIKey: QLWZODGBJZFYGE-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(C)C(=O)Oc1ccc(O)c(c1)[CH](C)N(C)C
CACTVS 3.385CCN(C)C(=O)Oc1ccc(O)c(c1)[C@@H](C)N(C)C
OpenEye OEToolkits 2.0.6CCN(C)C(=O)Oc1ccc(c(c1)C(C)N(C)C)O
OpenEye OEToolkits 2.0.6CCN(C)C(=O)Oc1ccc(c(c1)[C@@H](C)N(C)C)O
Name:[3-[(1~{R})-1-(dimethylamino)ethyl]-4-oxidanyl-phenyl] ~{N}-ethyl-~{N}-methyl-carbamate
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)(download the PDF file).
  • 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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