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BioLiP

PDB CCD ID: 3YH
Number of entries in BioLiP: 4
Chemical formula: C23 H19 N5 O4 S
InChI: InChI=1S/C23H19N5O4S/c24-22(25)16-5-3-4-15(12-16)21-19(13-32-28-21)23(29)27-17-10-8-14(9-11-17)18-6-1-2-7-20(18)33(26,30)31/h1-13H,(H3,24,25)(H,27,29)(H2,26,30,31)
InChIKey: LPYBKEFBMJIVEB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N)c1ccccc1c2ccc(cc2)NC(=O)c4conc4c3cc(ccc3)C(=[N@H])N
CACTVS 3.370NC(=N)c1cccc(c1)c2nocc2C(=O)Nc3ccc(cc3)c4ccccc4[S](N)(=O)=O
OpenEye OEToolkits 1.7.0c1ccc(c(c1)c2ccc(cc2)NC(=O)c3conc3c4cccc(c4)C(=N)N)S(=O)(=O)N
OpenEye OEToolkits 1.7.0[H]/N=C(\c1cccc(c1)c2c(con2)C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N)/N
Name:3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide
ChEMBL: CHEMBL140072
ZINC: ZINC000002003646
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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