Chemical Components in the PDB

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MQQ : Summary

Code

MQQ

One-letter code

X

Molecule name

N-[(1S)-1-[({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}AMINO)CARBONYL]-3-(PHENYLSULFONYL)PROPYL]MORPHOLINE-4-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1S)-1-({(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}carbamoyl)-3-(phenylsulfonyl)propyl]morpholine-4-carboxamide
OpenEye OEToolkits 1.5.0 N-[(2S)-1-oxo-1-[[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]-4-(phenylsulfonyl)butan-2-yl]morpholine-4-carboxamide

Formula

C32 H39 N3 O7 S2

Formal charge

0

Molecular weight

641.798 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=O)NC(CCS(=O)(=O)c1ccccc1)CCc2ccccc2)CCS(=O)(=O)c3ccccc3)N4CCOCC4
SMILES CACTVS 3.341 O=C(N[CH](CCc1ccccc1)CC[S](=O)(=O)c2ccccc2)[CH](CC[S](=O)(=O)c3ccccc3)NC(=O)N4CCOCC4
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCC(CCS(=O)(=O)c2ccccc2)NC(=O)C(CCS(=O)(=O)c3ccccc3)NC(=O)N4CCOCC4
Canonical SMILES CACTVS 3.341 O=C(N[C@@H](CCc1ccccc1)CC[S](=O)(=O)c2ccccc2)[C@H](CC[S](=O)(=O)c3ccccc3)NC(=O)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC[C@@H](CCS(=O)(=O)c2ccccc2)NC(=O)[C@H](CCS(=O)(=O)c3ccccc3)NC(=O)N4CCOCC4

IUPAC InChI

InChI=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

IUPAC InChI key

UBNUVKZLXUKEGC-FIBWVYCGSA-N
MQQ

wwPDB Information

Atom count

83 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned