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

MQQ

Summary
Name:N-[(1S)-1-[({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}AMINO)CARBONYL]-3-(PHENYLSULFONYL)PROPYL]MORPHOLINE-4-CARBOXAMIDE
Formula:C32 H39 N3 O7 S2
Formal charge:0
Formula weight:641.798 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-[(1S)-1-({(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}carbamoyl)-3-(phenylsulfonyl)propyl]morpholine-4-carboxamide
OpenEye OEToolkits1.5.0N-[(2S)-1-oxo-1-[[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]-4-(phenylsulfonyl)butan-2-yl]morpholine-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NC(C(=O)NC(CCS(=O)(=O)c1ccccc1)CCc2ccccc2)CCS(=O)(=O)c3ccccc3)N4CCOCC4
SMILES_CANONICALCACTVS3.341O=C(N[C@@H](CCc1ccccc1)CC[S](=O)(=O)c2ccccc2)[C@H](CC[S](=O)(=O)c3ccccc3)NC(=O)N4CCOCC4
SMILESCACTVS3.341O=C(N[CH](CCc1ccccc1)CC[S](=O)(=O)c2ccccc2)[CH](CC[S](=O)(=O)c3ccccc3)NC(=O)N4CCOCC4
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)CC[C@@H](CCS(=O)(=O)c2ccccc2)NC(=O)[C@H](CCS(=O)(=O)c3ccccc3)NC(=O)N4CCOCC4
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)CCC(CCS(=O)(=O)c2ccccc2)NC(=O)C(CCS(=O)(=O)c3ccccc3)NC(=O)N4CCOCC4
InChIInChI1.03InChI=1S/C32H39N3O7S2/c36-31(30(34-32(37)35-20-22-42-23-21-35)19-25-44(40,41)29-14-8-3-9-15-29)33-27(17-16-26-10-4-1-5-11-26)18-24-43(38,39)28-12-6-2-7-13-28/h1-15,27,30H,16-25H2,(H,33,36)(H,34,37)/t27-,30-/m0/s1
InChIKeyInChI1.03UBNUVKZLXUKEGC-FIBWVYCGSA-N

222415

數據於2024-07-10公開中

PDB statisticsPDBj update infoContact PDBjnumon