Chemical Components in the PDB

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MUT : Summary

Code

MUT

One-letter code

X

Molecule name

(5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (5S)-3-(3-acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide
OpenEye OEToolkits 1.5.0 (5S)-3-(3-ethanoylphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-butan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide

Formula

C33 H39 N3 O8 S

Formal charge

0

Molecular weight

637.743 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C4OC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)CN4c3cccc(C(=O)C)c3
SMILES CACTVS 3.341 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)[CH]3CN(C(=O)O3)c4cccc(c4)C(C)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O2)c3cccc(c3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC
Canonical SMILES CACTVS 3.341 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4cccc(c4)C(C)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC

IUPAC InChI

InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-15-13-27(43-4)14-16-28)20-30(38)29(17-24-9-6-5-7-10-24)34-32(39)31-21-36(33(40)44-31)26-12-8-11-25(18-26)23(3)37/h5-16,18,22,29-31,38H,17,19-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1

IUPAC InChI key

SLMZIXVIEWNEAM-YPKYBTACSA-N
MUT

wwPDB Information

Atom count

84 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned