Loading
PDBj
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

AY5

Summary
Name:[(~{S})-[4-[3-[(~{S})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid
Formula:C20 H17 Cl2 O5 P
Formal charge:0
Formula weight:439.226 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6[(~{S})-[4-[3-[(~{S})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H17Cl2O5P/c21-17-9-8-16(11-18(17)22)19(23)15-3-1-2-14(10-15)12-4-6-13(7-5-12)20(24)28(25,26)27/h1-11,19-20,23-24H,(H2,25,26,27)/t19-,20-/m0/s1
InChIKeyInChI1.03KYNFSOSPDJUFDE-PMACEKPBSA-N
SMILES_CANONICALCACTVS3.385O[C@@H](c1cccc(c1)c2ccc(cc2)[C@@H](O)[P](O)(O)=O)c3ccc(Cl)c(Cl)c3
SMILESCACTVS3.385O[CH](c1cccc(c1)c2ccc(cc2)[CH](O)[P](O)(O)=O)c3ccc(Cl)c(Cl)c3
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(cc(c1)[C@@H](c2ccc(c(c2)Cl)Cl)O)c3ccc(cc3)[C@@H](O)P(=O)(O)O
SMILESOpenEye OEToolkits2.0.6c1cc(cc(c1)C(c2ccc(c(c2)Cl)Cl)O)c3ccc(cc3)C(O)P(=O)(O)O

227344

건을2024-11-13부터공개중

PDB statisticsPDBj update infoContact PDBjnumon