Chemical Components in the PDB

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M9F : Summary

Code

M9F

One-letter code

X

Molecule name

(2S)-2-AMINO-6-[[(2R)-1-[[(2S)-1-HYDROXY-3-METHYLSULFANYL-1-OXO-BUTAN-2-YL]AMINO]-1-OXO-3-SULFANYL-PROPAN-2-YL]AMINO]-6-OXO-HEXANOIC ACID

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (2S)-2-amino-6-[[(2R)-1-[[(2S)-1-hydroxy-3-methylsulfanyl-1-oxo-butan-2-yl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid

Formula

C14 H25 N3 O6 S2

Formal charge

0

Molecular weight

395.495 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CS[CH](C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.6.1 CC(C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N)SC
Canonical SMILES CACTVS 3.352 CS[C@@H](C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 CC([C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N)SC

IUPAC InChI

InChI=1S/C14H25N3O6S2/c1-7(25-2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t7-,8-,9-,11+/m0/s1

IUPAC InChI key

STWWPNPLTMLLPP-FTYOSLGDSA-N

Has sub-components

 CYS , 1ME
M9F

wwPDB Information

Atom count

50 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-01-21

Last modified at

2011-08-26

Status

Released

Obsoleted

Not Assigned