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BioLiP Library

PDB CCD ID: BHR
Number of entries in BioLiP: 4
Chemical formula: C20 H24 N2 O7
InChI: InChI=1S/C20H24N2O7/c23-16-6-2-1-4-14(16)10-21(12-18(25)26)8-9-22(13-19(27)28)11-15-5-3-7-17(24)20(15)29/h1-7,23-24,29H,8-13H2,(H,25,26)(H,27,28)
InChIKey: PIRBWSIWJQHRSO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C[N@@](CC[N@](Cc2cccc(c2O)O)CC(=O)O)CC(=O)O)O
ACDLabs 12.01O=C(O)CN(Cc1cccc(O)c1O)CCN(Cc2ccccc2O)CC(=O)O
CACTVS 3.370OC(=O)CN(CCN(CC(O)=O)Cc1cccc(O)c1O)Cc2ccccc2O
OpenEye OEToolkits 1.7.0c1ccc(c(c1)CN(CCN(Cc2cccc(c2O)O)CC(=O)O)CC(=O)O)O
Name:2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2,3-dihydroxyphenyl)methyl]amino]ethanoic acid
ZINC: ZINC000064746579
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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