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BioLiP

PDB CCD ID: E9R
Number of entries in BioLiP: 2
Chemical formula: C20 H25 N2 O6
InChI: InChI=1S/C20H24N2O6/c23-13-16-9-11-22(12-18(16)24)10-5-4-8-17(19(25)26)21-20(27)28-14-15-6-2-1-3-7-15/h1-3,6-7,9,11-12,17,23H,4-5,8,10,13-14H2,(H2-,21,24,25,26,27)/p+1/t17-/m0/s1
InChIKey: MCKINXUETXTBTK-KRWDZBQOSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385OCc1cc[n+](CCCC[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1O
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)NC(CCCC[n+]2ccc(c(c2)O)CO)C(=O)O
CACTVS 3.385OCc1cc[n+](CCCC[CH](NC(=O)OCc2ccccc2)C(O)=O)cc1O
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)N[C@@H](CCCC[n+]2ccc(c(c2)O)CO)C(=O)O
Name:(2~{S})-6-[4-(hydroxymethyl)-3-oxidanyl-pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid
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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