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BioLiP

PDB CCD ID: U55
Number of entries in BioLiP: 1
Chemical formula: C10 H11 N5 O2 S
InChI: InChI=1S/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15)
InChIKey: FVFVVRPJERUECT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1cc(Nc2ccc(cc2)[S](N)(=O)=O)ncn1
ACDLabs 10.04O=S(=O)(N)c2ccc(Nc1ncnc(N)c1)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1Nc2cc(ncn2)N)S(=O)(=O)N
Name:4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE
ChEMBL: CHEMBL265964
DrugBank: DB03307
ZINC: ZINC000000394592
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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