SEQ2FUN

BioLiP

PDB CCD ID: A1AHG
Number of entries in BioLiP: 4
Chemical formula: C24 H17 N3 O7 S3
InChI: InChI=1S/C24H17N3O7S3/c1-13-2-9-19-20(10-13)35-24(25-19)14-3-5-16(6-4-14)26-27-22-21(37(32,33)34)12-15-11-17(36(29,30)31)7-8-18(15)23(22)28/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34)/b27-26+
InChIKey: QXYINOHLUDLCKU-CYYJNZCTSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(O)c1ccc2c(O)c(/N=N/c3ccc(cc3)c3nc4ccc(C)cc4s3)c(cc2c1)S(=O)(=O)O
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)sc(n2)c3ccc(cc3)/N=N/c4c(cc5cc(ccc5c4O)S(=O)(=O)O)S(=O)(=O)O
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)sc(n2)c3ccc(cc3)N=Nc4c(cc5cc(ccc5c4O)S(=O)(=O)O)S(=O)(=O)O
CACTVS 3.385Cc1ccc2nc(sc2c1)c3ccc(cc3)N=Nc4c(O)c5ccc(cc5cc4[S](O)(=O)=O)[S](O)(=O)=O
Name:4-hydroxy-3-{(E)-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl}naphthalene-2,7-disulfonic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).