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BioLiP

PDB CCD ID: T62
Number of entries in BioLiP: 1
Chemical formula: C16 H13 N5 O2
InChI: InChI=1S/C16H13N5O2/c17-16-19-15-12-3-1-2-4-13(12)18-14(21(15)20-16)7-9-5-10(22)8-11(23)6-9/h1-6,8,22-23H,7H2,(H2,17,20)
InChIKey: DXCBGOVJQFRCDX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c(n3nc(nc3c2c1cccc2)N)Cc4cc(O)cc(O)c4
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c3nc(nn3c(n2)Cc4cc(cc(c4)O)O)N
CACTVS 3.385Nc1nn2c(Cc3cc(O)cc(O)c3)nc4ccccc4c2n1
Name:5-(2-amino-[1,2,4]triazolo[1,5-c]quinazolin-5-ylmethyl)-benzene-1,3-diol
ChEMBL: CHEMBL3309986
ZINC: ZINC000098209436
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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