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BioLiP

PDB CCD ID: VPS
Number of entries in BioLiP: 1
Chemical formula: C17 H12 N6 O3
InChI: InChI=1S/C17H12N6O3/c18-9-10-4-6-12(7-5-10)20-16-21-15(19)22-17(23-16)26-13-3-1-2-11(8-13)14(24)25/h1-8H,(H,24,25)(H3,19,20,21,22,23)
InChIKey: WKFGNLUJVJDVRJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3cccc(c3)C(O)=O)n1
ACDLabs 12.01c2(nc(Nc1ccc(cc1)C#N)nc(n2)Oc3cccc(C(O)=O)c3)N
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Oc2nc(nc(n2)Nc3ccc(cc3)C#N)N)C(=O)O
Name:3-({4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic 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)(download the PDF file).
  • 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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