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BioLiP

PDB CCD ID: KJF
Number of entries in BioLiP: 3
Chemical formula: C14 H21 N2 O
InChI: InChI=1S/C14H20N2O/c15-13(14(17)16-10-4-5-11-16)9-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,15H2/p+1/t13-/m1/s1
InChIKey: WCADMWMQCHZJOA-CYBMUJFWSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385[NH3+][CH](CCc1ccccc1)C(=O)N2CCCC2
CACTVS 3.385[NH3+][C@H](CCc1ccccc1)C(=O)N2CCCC2
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CC[C@H](C(=O)N2CCCC2)[NH3+]
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CCC(C(=O)N2CCCC2)[NH3+]
Name:[(2~{R})-1-oxidanylidene-4-phenyl-1-pyrrolidin-1-yl-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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