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BioLiP

PDB CCD ID: MBH
Number of entries in BioLiP: 0
Chemical formula: C10 H15 N2 O2
InChI: InChI=1S/C10H14N2O2/c1-12(11,8-10(13)14)7-9-5-3-2-4-6-9/h2-6H,7-8,11H2,1H3/p+1/t12-/m1/s1
InChIKey: NDSXGEJMQJHFMW-GFCCVEGCSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[N+](Cc1ccccc1)(CC(=O)O)N
CACTVS 3.370C[N+](N)(CC(O)=O)Cc1ccccc1
CACTVS 3.370C[N@+](N)(CC(O)=O)Cc1ccccc1
ACDLabs 12.01O=C(O)C[N+](N)(Cc1ccccc1)C
OpenEye OEToolkits 1.7.0C[N@@+](Cc1ccccc1)(CC(=O)O)N
Name:(1R)-1-benzyl-1-(carboxymethyl)-1-methyldiazanium
ZINC: ZINC000263620787
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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