Chemical Components in the PDB

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MS3 : Summary

Code

MS3

One-letter code

X

Molecule name

N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[VALINYL-AMINOMETHANYL-PYRIDINE]

Synonyms

INHIBITOR MSA367

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N'-bis{(1S)-2-methyl-1-[(pyridin-2-ylmethyl)carbamoyl]propyl}hexanediamide (non-preferred name)
OpenEye OEToolkits 1.5.0 (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide

Formula

C42 H52 N6 O8

Formal charge

0

Molecular weight

768.898 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCc1ncccc1)C(NC(=O)C(OCc2ccccc2)C(O)C(O)C(OCc3ccccc3)C(=O)NC(C(=O)NCc4ncccc4)C(C)C)C(C)C
SMILES CACTVS 3.341 CC(C)[CH](NC(=O)[CH](OCc1ccccc1)[CH](O)[CH](O)[CH](OCc2ccccc2)C(=O)N[CH](C(C)C)C(=O)NCc3ccccn3)C(=O)NCc4ccccn4
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(C(=O)NCc1ccccn1)NC(=O)C(C(C(C(C(=O)NC(C(C)C)C(=O)NCc2ccccn2)OCc3ccccc3)O)O)OCc4ccccc4
Canonical SMILES CACTVS 3.341 CC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)NCc3ccccn3)C(=O)NCc4ccccn4
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@@H](C(=O)NCc1ccccn1)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)NCc2ccccn2)OCc3ccccc3)O)O)OCc4ccccc4

IUPAC InChI

InChI=1S/C42H52N6O8/c1-27(2)33(39(51)45-23-31-19-11-13-21-43-31)47-41(53)37(55-25-29-15-7-5-8-16-29)35(49)36(50)38(56-26-30-17-9-6-10-18-30)42(54)48-34(28(3)4)40(52)46-24-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1

IUPAC InChI key

SVFLQOLSPWURCD-CXPJILFNSA-N
MS3

wwPDB Information

Atom count

108 (56 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-03-13

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned