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BioLiP

PDB CCD ID: JKE
Number of entries in BioLiP: 4
Chemical formula: C7 H6 O2 S
InChI: InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)
InChIKey: NBOMNTLFRHMDEZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)c1ccccc1S
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)O)S
ACDLabs 12.01O=C(O)c1ccccc1S
Name:2-sulfanylbenzoic acid
ChEMBL: CHEMBL119888
DrugBank: DB14026
ZINC: ZINC000000284503
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)(download the PDF file).
  • 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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