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BioLiP

PDB CCD ID: ZW0
Number of entries in BioLiP: 1
Chemical formula: C23 H31 N5 O7 S
InChI: InChI=1S/C23H31N5O7S/c29-22(30)20-6-1-4-18(24-20)16-27-11-9-26(8-3-15-36(33,34)35)10-12-28(14-13-27)17-19-5-2-7-21(25-19)23(31)32/h1-2,4-7H,3,8-17H2,(H,29,30)(H,31,32)(H,33,34,35)
InChIKey: YYZIWWSBAADROW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cccc(CN2CCN(CCC[S](O)(=O)=O)CCN(CC2)Cc3cccc(n3)C(O)=O)n1
OpenEye OEToolkits 2.0.7c1cc(nc(c1)C(=O)O)CN2CCN(CCN(CC2)Cc3cccc(n3)C(=O)O)CCCS(=O)(=O)O
Name:6-[[4-[(6-carboxypyridin-2-yl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic 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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