SEQ2FUN

BioLiP

PDB CCD ID: MNB
Number of entries in BioLiP: 14
Chemical formula: C7 H5 N O4 S
InChI: InChI=1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)
InChIKey: GANZODCWZFAEGN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=[N+]([O-])c1c(cc(S)cc1)C(=O)O
CACTVS 3.341OC(=O)c1cc(S)ccc1[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1S)C(=O)O)[N+](=O)[O-]
Name:5-MERCAPTO-2-NITRO-BENZOIC ACID
DrugBank: DB02763
ZINC: ZINC000002046780
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).