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BioLiP

PDB CCD ID: 30S
Number of entries in BioLiP: 2
Chemical formula: C15 H14 N4 O4 S
InChI: InChI=1S/C15H14N4O4S/c16-14-13-10(18-15(17)19-14)5-3-6-11(13)23-8-9-4-1-2-7-12(9)24(20,21)22/h1-7H,8H2,(H,20,21,22)(H4,16,17,18,19)
InChIKey: RZCCCBZCJSAGMZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(N)c2c(OCc3ccccc3[S](O)(=O)=O)cccc2n1
ACDLabs 12.01O=S(=O)(O)c1ccccc1COc3c2c(nc(nc2N)N)ccc3
OpenEye OEToolkits 1.7.6c1ccc(c(c1)COc2cccc3c2c(nc(n3)N)N)S(=O)(=O)O
Name:2-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
ZINC: ZINC000230470595
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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