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BioLiP

PDB CCD ID: BHZ
Number of entries in BioLiP: 6
Chemical formula: C20 H24 N2 O5
InChI: InChI=1S/C20H24N2O5/c23-18-9-5-4-8-17(18)13-22(15-20(26)27)11-10-21(14-19(24)25)12-16-6-2-1-3-7-16/h1-9,23H,10-15H2,(H,24,25)(H,26,27)
InChIKey: JSDNXVMPVNBNSK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)CN(CCN(CC(O)=O)Cc1ccccc1O)Cc2ccccc2
ACDLabs 12.01O=C(O)CN(Cc1ccccc1O)CCN(Cc2ccccc2)CC(=O)O
OpenEye OEToolkits 1.7.0c1ccc(cc1)CN(CCN(Cc2ccccc2O)CC(=O)O)CC(=O)O
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[N@@](CC[N@](Cc2ccccc2O)CC(=O)O)CC(=O)O
Name:2-[2-[carboxymethyl(phenylmethyl)amino]ethyl-[(2-hydroxyphenyl)methyl]amino]ethanoic acid
ZINC: ZINC000064746580
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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