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BioLiP

PDB CCD ID: SDF
Number of entries in BioLiP: 1
Chemical formula: C7 H7 Cl2 O3 P S
InChI: InChI=1S/C7H7Cl2O3PS/c8-4-1-2-5(6(9)3-4)7(14)13(10,11)12/h1-3,7,14H,(H2,10,11,12)/t7-/m1/s1
InChIKey: WJVBVZOYOCLGPI-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(c(cc1Cl)Cl)C(P(=O)(O)O)S
ACDLabs 11.02Clc1cc(Cl)ccc1C(S)P(=O)(O)O
CACTVS 3.352O[P](O)(=O)[C@H](S)c1ccc(Cl)cc1Cl
CACTVS 3.352O[P](O)(=O)[CH](S)c1ccc(Cl)cc1Cl
Name:[(R)-(2,4-dichlorophenyl)(sulfanyl)methyl]phosphonic acid;
alpha-Sulfanyl(2,4-dichlorobenzyl)phosphonic acid
ZINC: ZINC000051197256
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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