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BioLiP

PDB CCD ID: N2M
Number of entries in BioLiP: 2
Chemical formula: C10 H9 N O3 S
InChI: InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)
InChIKey: UWPJYQYRSWYIGZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1cccc2cc(ccc12)[S](O)(=O)=O
ACDLabs 10.04O=S(=O)(O)c1ccc2c(c1)cccc2N
OpenEye OEToolkits 1.5.0c1cc2cc(ccc2c(c1)N)S(=O)(=O)O
Name:5-AMINO-NAPHTALENE-2-MONOSULFONATE
ChEMBL: CHEMBL1234578
DrugBank: DB08238
ZINC: ZINC000001680645
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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