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BioLiP

PDB CCD ID: 7JC
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N4 O4 S2
InChI: InChI=1S/C18H20N4O4S2/c1-11-19-9-12(27-11)10-22-16(23)14-8-13(4-5-15(14)21(3)17(22)24)28(25,26)20-18(2)6-7-18/h4-5,8-9,20H,6-7,10H2,1-3H3
InChIKey: CZHJSHVWPOJSIU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ncc(s1)CN2C(=O)c3cc(ccc3N(C2=O)C)S(=O)(=O)NC4(CC4)C
CACTVS 3.385CN1C(=O)N(Cc2sc(C)nc2)C(=O)c3cc(ccc13)[S](=O)(=O)NC4(C)CC4
Name:1-methyl-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide
ChEMBL: CHEMBL4291874
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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