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BioLiP

PDB CCD ID: KC6
Number of entries in BioLiP: 2
Chemical formula: C14 H14 N4 O3
InChI: InChI=1S/C14H14N4O3/c15-3-6-18-13(19)9-1-4-16-11(7-9)12-8-10(14(20)21)2-5-17-12/h1-2,4-5,7-8H,3,6,15H2,(H,18,19)(H,20,21)
InChIKey: RTGDPYNAIULBPL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NCCNC(=O)c1ccnc(c1)c2cc(ccn2)C(O)=O
ACDLabs 12.01O=C(O)c2ccnc(c1nccc(C(=O)NCCN)c1)c2
OpenEye OEToolkits 1.7.0c1cnc(cc1C(=O)NCCN)c2cc(ccn2)C(=O)O
Name:4'-[(2-aminoethyl)carbamoyl]-2,2'-bipyridine-4-carboxylic acid
ChEMBL: CHEMBL1615036
ZINC: ZINC000064754819
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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