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BioLiP

PDB CCD ID: QCN
Number of entries in BioLiP: 0
Chemical formula: C13 H19 N O3
InChI: InChI=1S/C13H19NO3/c1-13(2,3)9-6-8(4-5-11(9)15)7-10(14)12(16)17/h4-6,10,15H,7,14H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKey: OPICDRDJURXPOL-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(ccc1O)CC(C(=O)O)N
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(ccc1O)C[C@@H](C(=O)O)N
CACTVS 3.385CC(C)(C)c1cc(C[CH](N)C(O)=O)ccc1O
CACTVS 3.385CC(C)(C)c1cc(C[C@H](N)C(O)=O)ccc1O
Name:(2~{S})-2-azanyl-3-(3-~{tert}-butyl-4-oxidanyl-phenyl)propanal
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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