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BioLiP

PDB CCD ID: N9K
Number of entries in BioLiP: 0
Chemical formula: C10 H13 N O3
InChI: InChI=1S/C10H13NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-/m0/s1
InChIKey: AXDLCFOOGCNDST-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(Cc1ccc(cc1)O)C(=O)O
CACTVS 3.385CN[CH](Cc1ccc(O)cc1)C(O)=O
OpenEye OEToolkits 2.0.7CN[C@@H](Cc1ccc(cc1)O)C(=O)O
CACTVS 3.385CN[C@@H](Cc1ccc(O)cc1)C(O)=O
Name:(2~{S})-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid
ZINC: ZINC000001846559
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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