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BioLiP

PDB CCD ID: 3TW
Number of entries in BioLiP: 2
Chemical formula: C20 H18 N4 O3
InChI: InChI=1S/C20H18N4O3/c1-26-10-11-27-17-7-9-18-14(12-17)2-8-19(21-18)20-13-24(23-22-20)15-3-5-16(25)6-4-15/h2-9,12-13,25H,10-11H2,1H3
InChIKey: RDMXBXKUWXFIGH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2nn(c1ccc(O)cc1)cc2c3nc4c(cc3)cc(OCCOC)cc4
OpenEye OEToolkits 1.9.2COCCOc1ccc2c(c1)ccc(n2)c3cn(nn3)c4ccc(cc4)O
CACTVS 3.385COCCOc1ccc2nc(ccc2c1)c3cn(nn3)c4ccc(O)cc4
Name:4-{4-[6-(2-methoxyethoxy)quinolin-2-yl]-1H-1,2,3-triazol-1-yl}phenol
ChEMBL: CHEMBL3798149
ZINC: ZINC000221805387
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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