SEQ2FUN

BioLiP

PDB CCD ID: 1XF
Number of entries in BioLiP: 4
Chemical formula: C10 H10 N2 O4 S
InChI: InChI=1S/C10H10N2O4S/c11-10(16)17-5-8(13)12-7-4-2-1-3-6(7)9(14)15/h1-4H,5H2,(H2,11,16)(H,12,13)(H,14,15)
InChIKey: NWUAPELPCMQTDN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)O)NC(=O)CSC(=O)N
CACTVS 3.385NC(=O)SCC(=O)Nc1ccccc1C(O)=O
ACDLabs 12.01O=C(Nc1ccccc1C(=O)O)CSC(=O)N
Name:2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid
ChEMBL: CHEMBL1458632
ZINC: ZINC000001729549
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).