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BioLiP

PDB CCD ID: 05W
Number of entries in BioLiP: 0
Chemical formula: C9 H21 N O2
InChI: InChI=1S/C9H21NO2/c1-6(2)4-8(10)9(12)7(3)5-11/h6-9,11-12H,4-5,10H2,1-3H3/t7-,8+,9+/m1/s1
InChIKey: GUNDRKRTYHTHOS-VGMNWLOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CC(C(C(C)CO)O)N
CACTVS 3.370CC(C)C[CH](N)[CH](O)[CH](C)CO
CACTVS 3.370CC(C)C[C@H](N)[C@@H](O)[C@H](C)CO
OpenEye OEToolkits 1.7.6C[C@H](CO)[C@@H]([C@H](CC(C)C)N)O
Name:(2R,3S,4S)-4-azanyl-2,6-dimethyl-heptane-1,3-diol
ZINC: ZINC000098207768
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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