SEQ2FUN

BioLiP

PDB CCD ID: DCJ
Number of entries in BioLiP: 1
Chemical formula: C14 H18 N5 O5
InChI: InChI=1S/C14H17N5O5/c1-19(2,3-4-20)8-9-7-18(17-16-9)10-5-11(13(21)22)15-12(6-10)14(23)24/h5-7,20H,3-4,8H2,1-2H3,(H-,21,22,23,24)/p+1
InChIKey: AQWWXXIJXFAABJ-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385C[N+](C)(CCO)Cc1cn(nn1)c2cc(nc(c2)C(O)=O)C(O)=O
ACDLabs 12.01O=C(O)c1nc(cc(c1)n2nnc(c2)C[N+](CCO)(C)C)C(=O)O
OpenEye OEToolkits 1.9.2C[N+](C)(CCO)Cc1cn(nn1)c2cc(nc(c2)C(=O)O)C(=O)O
Name:N-((1-(2,6-DICARBOXYPYRIDIN-4-YL)-1H-1,2,3-TRIAZOL-4-YL)METHYL)-2-HYDROXY-N,N-DIMETHYLETHANAMINIUM;
HYDROXYETHYLCHOLINETRIAZOLEDIPICOLINATE
ZINC: ZINC000095920600
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).