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BioLiP

PDB CCD ID: HE1
Number of entries in BioLiP: 2
Chemical formula: C10 H13 O4 P S
InChI: InChI=1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+
InChIKey: GHNIEXOPSISMGX-XVNBXDOJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)O)SCC\C=C\P(=O)(O)O
CACTVS 3.341Oc1ccccc1SCCC=C[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)/C=C/CCSc1ccccc1O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)O)SCCC=CP(=O)(O)O
CACTVS 3.341Oc1ccccc1SCC/C=C/[P](O)(O)=O
Name:4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID
ChEMBL: CHEMBL77996
DrugBank: DB07890
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).
  • 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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