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BioLiP

PDB CCD ID: A7K
Number of entries in BioLiP: 3
Chemical formula: C13 H21 N2 O
InChI: InChI=1S/C13H20N2O/c14-9-12-3-1-2-4-13(12)15-7-5-11(10-16)6-8-15/h1-4,11,16H,5-10,14H2/p+1
InChIKey: KXPYQPKQXZWYGM-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C[NH3+])N2CCC(CC2)CO
CACTVS 3.385[NH3+]Cc1ccccc1N2CCC(CO)CC2
Name:[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylazanium
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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