Chemical Components in the PDB

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MZ9 : Summary

Code

MZ9

One-letter code

X

Molecule name

N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(4-METHOXYPHENYL)SULFONYL][(2S)-2-METHYLBUTYL]AMINO}PROPYL]-4-OXOHEXANAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]-4-oxohexanamide
OpenEye OEToolkits 1.5.0 N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenyl-butan-2-yl]-4-oxo-hexanamide

Formula

C28 H40 N2 O6 S

Formal charge

0

Molecular weight

532.692 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(CC)CCC(=O)NC(Cc1ccccc1)C(O)CN(S(=O)(=O)c2ccc(OC)cc2)CC(C)CC
SMILES CACTVS 3.341 CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)CCC(=O)CC)[S](=O)(=O)c2ccc(OC)cc2
SMILES OpenEye OEToolkits 1.5.0 CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)CCC(=O)CC)O)S(=O)(=O)c2ccc(cc2)OC
Canonical SMILES CACTVS 3.341 CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CC)[S](=O)(=O)c2ccc(OC)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)CCC(=O)CC)O)S(=O)(=O)c2ccc(cc2)OC

IUPAC InChI

InChI=1S/C28H40N2O6S/c1-5-21(3)19-30(37(34,35)25-15-13-24(36-4)14-16-25)20-27(32)26(18-22-10-8-7-9-11-22)29-28(33)17-12-23(31)6-2/h7-11,13-16,21,26-27,32H,5-6,12,17-20H2,1-4H3,(H,29,33)/t21-,26-,27+/m0/s1

IUPAC InChI key

JJMPZKDTRWEIEO-NJTBCWBZSA-N
MZ9

wwPDB Information

Atom count

77 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-07-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned