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

MZ3

Summary
Name:N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULFONYL](2-THIENYLMETHYL)AMINO}PROPYL]-3-FLUORO-2-METHYLBENZAMIDE
Formula:C30 H31 F N2 O5 S2
Formal charge:0
Formula weight:582.706 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(3-methoxyphenyl)sulfonyl](thiophen-2-ylmethyl)amino}propyl]-3-fluoro-2-methylbenzamide
OpenEye OEToolkits1.5.03-fluoro-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenyl-butan-2-yl]-2-methyl-benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(N(Cc1sccc1)CC(O)C(NC(=O)c2cccc(F)c2C)Cc3ccccc3)c4cccc(OC)c4
SMILES_CANONICALCACTVS3.341COc1cccc(c1)[S](=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cccc(F)c3C)Cc4sccc4
SMILESCACTVS3.341COc1cccc(c1)[S](=O)(=O)N(C[CH](O)[CH](Cc2ccccc2)NC(=O)c3cccc(F)c3C)Cc4sccc4
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1c(cccc1F)C(=O)N[C@@H](Cc2ccccc2)[C@@H](C[N@](Cc3cccs3)S(=O)(=O)c4cccc(c4)OC)O
SMILESOpenEye OEToolkits1.5.0Cc1c(cccc1F)C(=O)NC(Cc2ccccc2)C(CN(Cc3cccs3)S(=O)(=O)c4cccc(c4)OC)O
InChIInChI1.03InChI=1S/C30H31FN2O5S2/c1-21-26(14-7-15-27(21)31)30(35)32-28(17-22-9-4-3-5-10-22)29(34)20-33(19-24-12-8-16-39-24)40(36,37)25-13-6-11-23(18-25)38-2/h3-16,18,28-29,34H,17,19-20H2,1-2H3,(H,32,35)/t28-,29+/m0/s1
InChIKeyInChI1.03AXUYLLZCOSCKTG-URLMMPGGSA-N

227111

건을2024-11-06부터공개중

PDB statisticsPDBj update infoContact PDBjnumon