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BioLiP

PDB CCD ID: KJN
Number of entries in BioLiP: 3
Chemical formula: C12 H19 N2 O
InChI: InChI=1S/C12H18N2O/c1-14(2)12(15)11(13)9-8-10-6-4-3-5-7-10/h3-7,11H,8-9,13H2,1-2H3/p+1/t11-/m1/s1
InChIKey: QEESVUFHIWOBTA-LLVKDONJSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C(=O)C(CCc1ccccc1)[NH3+]
CACTVS 3.385CN(C)C(=O)[CH]([NH3+])CCc1ccccc1
OpenEye OEToolkits 2.0.7CN(C)C(=O)[C@@H](CCc1ccccc1)[NH3+]
CACTVS 3.385CN(C)C(=O)[C@H]([NH3+])CCc1ccccc1
Name:[(2~{R})-1-(dimethylamino)-1-oxidanylidene-4-phenyl-butan-2-yl]azanium
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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