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BioLiP Library

PDB CCD ID: 9AE
Number of entries in BioLiP: 2
Chemical formula: C11 H25 N
InChI: InChI=1S/C11H25N/c1-9(2)7-6-8-11(5)12-10(3)4/h9-12H,6-8H2,1-5H3/t11-/m0/s1
InChIKey: NKGYBXHAQAKSSG-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CCC[C@H](C)NC(C)C
OpenEye OEToolkits 2.0.6C[C@@H](CCCC(C)C)NC(C)C
CACTVS 3.385CC(C)CCC[CH](C)NC(C)C
OpenEye OEToolkits 2.0.6CC(C)CCCC(C)NC(C)C
Name:(2~{S})-6-methyl-~{N}-propan-2-yl-heptan-2-amine
ZINC: ZINC000002020019
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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