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BioLiP

PDB CCD ID: HSP
Number of entries in BioLiP: 1
Chemical formula: C10 H15 O5 P S
InChI: InChI=1S/C10H15O5PS/c11-9-5-1-2-6-10(9)17(15)8-4-3-7-16(12,13)14/h1-2,5-6,11H,3-4,7-8H2,(H2,12,13,14)/t17-/m1/s1
InChIKey: FFIGWLBWBXCVHW-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccccc1[S@](=O)CCCC[P](O)(O)=O
ACDLabs 10.04O=S(c1ccccc1O)CCCCP(=O)(O)O
CACTVS 3.385Oc1ccccc1[S](=O)CCCC[P](O)(O)=O
OpenEye OEToolkits 1.7.5c1ccc(c(c1)O)S(=O)CCCCP(=O)(O)O
OpenEye OEToolkits 1.7.5c1ccc(c(c1)O)[S@](=O)CCCCP(=O)(O)O
Name:4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID
DrugBank: DB07925
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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