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BioLiP

PDB CCD ID: 07Q
Number of entries in BioLiP: 4
Chemical formula: C18 H18 N4 O2 S
InChI: InChI=1S/C18H18N4O2S/c1-12(14-4-3-5-15(10-14)24-2)20-17(23)22-18-21-16(11-25-18)13-6-8-19-9-7-13/h3-12H,1-2H3,(H2,20,21,22,23)/t12-/m1/s1
InChIKey: PZUHTMLHMMXBQW-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2C[C@H](c1cccc(c1)OC)NC(=O)Nc2nc(cs2)c3ccncc3
CACTVS 3.370COc1cccc(c1)[C@@H](C)NC(=O)Nc2scc(n2)c3ccncc3
CACTVS 3.370COc1cccc(c1)[CH](C)NC(=O)Nc2scc(n2)c3ccncc3
OpenEye OEToolkits 1.7.2CC(c1cccc(c1)OC)NC(=O)Nc2nc(cs2)c3ccncc3
Name:1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
ChEMBL: CHEMBL3218282
ZINC: ZINC000095920566
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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