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BioLiP

PDB CCD ID: Y60
Number of entries in BioLiP: 1
Chemical formula: C13 H18 Cl N O
InChI: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m1/s1
InChIKey: SNPPWIUOZRMYNY-SECBINFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](NC(C)(C)C)C(=O)c1cccc(Cl)c1
CACTVS 3.385C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1
OpenEye OEToolkits 2.0.7CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
OpenEye OEToolkits 2.0.7C[C@H](C(=O)c1cccc(c1)Cl)NC(C)(C)C
Name:(2~{R})-2-(~{tert}-butylamino)-1-(3-chlorophenyl)propan-1-one
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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