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BioLiP

PDB CCD ID: QEW
Number of entries in BioLiP: 2
Chemical formula: C20 H16 N4 O3 S
InChI: InChI=1S/C20H16N4O3S/c1-27-17-9-12-4-5-21-11-14(12)8-15(17)13-2-3-16-18(10-13)28-20(23-16)24-19(26)22-6-7-25/h2-5,7-11H,6H2,1H3,(H2,22,23,24,26)
InChIKey: BTOGRSOLMDUWDV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2ccncc2cc1c3ccc4nc(NC(=O)NCC=O)sc4c3
OpenEye OEToolkits 3.1.0.0COc1cc2ccncc2cc1c3ccc4c(c3)sc(n4)NC(=O)NCC=O
Name:1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea
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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