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BioLiP

PDB CCD ID: A1IA4
Number of entries in BioLiP: 2
Chemical formula: C16 H17 N3 O4
InChI: InChI=1S/C16H17N3O4/c20-14-10-19(9-13(15(14)21)16(22)23)12-3-1-11(2-4-12)18-7-5-17-6-8-18/h1-4,9-10,17,20H,5-8H2,(H,22,23)
InChIKey: QDMRKYATDZSKFZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C1=CN(C=C(O)C1=O)c2ccc(cc2)N3CCNCC3
OpenEye OEToolkits 2.0.7c1cc(ccc1N2CCNCC2)N3C=C(C(=O)C(=C3)O)C(=O)O
Name:5-oxidanyl-4-oxidanylidene-1-(4-piperazin-1-ylphenyl)pyridine-3-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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