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BioLiP

PDB CCD ID: Z77
Number of entries in BioLiP: 2
Chemical formula: C22 H25 N3 O3 S
InChI: InChI=1S/C22H25N3O3S/c1-14-9-16-11-17(21(27)24-20(16)10-15(14)2)13-25(7-8-26)22(29)23-18-5-4-6-19(12-18)28-3/h4-6,9-12,26H,7-8,13H2,1-3H3,(H,23,29)(H,24,27)
InChIKey: ANZIHXJDZSQUFB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc2c(cc1C)NC(=O)C(=C2)CN(CCO)C(=S)Nc3cccc(c3)OC
CACTVS 3.352COc1cccc(NC(=S)N(CCO)CC2=Cc3cc(C)c(C)cc3NC2=O)c1
Name:1-[(6,7-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-methoxyphenyl)thiourea
ChEMBL: CHEMBL1236932
ZINC: ZINC000000920091
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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