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

G30

Summary
Name:(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid
Formula:C11 H9 F2 N O3
Formal charge:0
Formula weight:241.191 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid
OpenEye OEToolkits1.5.0(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(Nc1cc(F)ccc1F)C2C(C(=O)O)C2
SMILES_CANONICALCACTVS3.341OC(=O)[C@H]1C[C@H]1C(=O)Nc2cc(F)ccc2F
SMILESCACTVS3.341OC(=O)[CH]1C[CH]1C(=O)Nc2cc(F)ccc2F
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(c(cc1F)NC(=O)[C@@H]2C[C@@H]2C(=O)O)F
SMILESOpenEye OEToolkits1.5.0c1cc(c(cc1F)NC(=O)C2CC2C(=O)O)F
InChIInChI1.03InChI=1S/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1
InChIKeyInChI1.03QTWGHTBKFVANGX-RQJHMYQMSA-N

222415

数据于2024-07-10公开中

PDB statisticsPDBj update infoContact PDBjnumon