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BioLiP

PDB CCD ID: NA8
Number of entries in BioLiP: 0
Chemical formula: C13 H14 N O2
InChI: InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/p+1/t12-/m0/s1
InChIKey: JPZXHKDZASGCLU-LBPRGKRZSA-O
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C([NH3+])Cc2ccc1c(cccc1)c2
CACTVS 3.352[NH3+][C@@H](Cc1ccc2ccccc2c1)C(O)=O
OpenEye OEToolkits 1.6.1c1ccc2cc(ccc2c1)CC(C(=O)O)[NH3+]
OpenEye OEToolkits 1.6.1c1ccc2cc(ccc2c1)C[C@@H](C(=O)O)[NH3+]
CACTVS 3.352[NH3+][CH](Cc1ccc2ccccc2c1)C(O)=O
Name:(1S)-1-CARBOXY-2-NAPHTHALEN-2-YLETHANAMINIUM
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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