Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

C5F

Summary
Name:2-{4-[(1S)-2,2-dichlorocyclopropyl]phenoxy}-2-methylpropanoic acid
Formula:C13 H14 Cl2 O3
Formal charge:0
Formula weight:289.154 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-{4-[(1S)-2,2-dichlorocyclopropyl]phenoxy}-2-methylpropanoic acid
OpenEye OEToolkits2.0.62-[4-[(1~{S})-2,2-bis(chloranyl)cyclopropyl]phenoxy]-2-methyl-propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1(C(Cl)(C1)Cl)c2ccc(cc2)OC(C(=O)O)(C)C
InChIInChI1.03InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyInChI1.03KPSRODZRAIWAKH-JTQLQIEISA-N
SMILES_CANONICALCACTVS3.385CC(C)(Oc1ccc(cc1)[C@@H]2CC2(Cl)Cl)C(O)=O
SMILESCACTVS3.385CC(C)(Oc1ccc(cc1)[CH]2CC2(Cl)Cl)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)(C(=O)O)Oc1ccc(cc1)[C@@H]2CC2(Cl)Cl
SMILESOpenEye OEToolkits2.0.6CC(C)(C(=O)O)Oc1ccc(cc1)C2CC2(Cl)Cl

222415

건을2024-07-10부터공개중

PDB statisticsPDBj update infoContact PDBjnumon