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BioLiP Library

PDB CCD ID: 7T2
Number of entries in BioLiP: 0
Chemical formula: C10 H12 Cl N O2
InChI: InChI=1S/C10H12ClNO2/c1-12-9(10(13)14)6-7-2-4-8(11)5-3-7/h2-5,9,12H,6H2,1H3,(H,13,14)/t9-/m0/s1
InChIKey: PVXYVWVFWHBBMH-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN[C@@H](Cc1ccc(Cl)cc1)C(O)=O
OpenEye OEToolkits 2.0.7CNC(Cc1ccc(cc1)Cl)C(=O)O
OpenEye OEToolkits 2.0.7CN[C@@H](Cc1ccc(cc1)Cl)C(=O)O
CACTVS 3.385CN[CH](Cc1ccc(Cl)cc1)C(O)=O
Name:(2S)-3-(4-chlorophenyl)-2-(methylamino)propanoic acid
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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