SEQ2FUN

BioLiP

PDB CCD ID: 256
Number of entries in BioLiP: 1
Chemical formula: C8 H8 O5 S
InChI: InChI=1S/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/t7-/m1/s1
InChIKey: USNMCXDGQQVYSW-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@H](C(=O)O)S(=O)(=O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(C(=O)O)S(=O)(=O)O
CACTVS 3.341OC(=O)[C@@H](c1ccccc1)[S](O)(=O)=O
ACDLabs 10.04O=S(=O)(O)C(C(=O)O)c1ccccc1
CACTVS 3.341OC(=O)[CH](c1ccccc1)[S](O)(=O)=O
Name:PHENYL(SULFO)ACETIC ACID;
RU79256
DrugBank: DB01866
ZINC: ZINC000001681752
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).