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BioLiP

PDB CCD ID: 1LJ
Number of entries in BioLiP: 2
Chemical formula: C19 H18 N4 O3 S
InChI: InChI=1S/C19H18N4O3S/c20-18-11-6-14(12-21-18)13-22-19(24)23-15-7-9-17(10-8-15)27(25,26)16-4-2-1-3-5-16/h1-12H,13H2,(H2,20,21)(H2,22,23,24)
InChIKey: CYPHXCMPISHSDL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1ccc(CNC(=O)Nc2ccc(cc2)[S](=O)(=O)c3ccccc3)cn1
OpenEye OEToolkits 1.7.6c1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)NCc3ccc(nc3)N
ACDLabs 12.01O=S(=O)(c1ccccc1)c2ccc(cc2)NC(=O)NCc3cnc(N)cc3
Name:1-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)phenyl]urea
ChEMBL: CHEMBL2393183
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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