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- ChemComp-MS3: N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[VALINYL-AMINOMETHANYL-PYRIDINE] -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: MS3
NameName: N,N-[2,5-O-dibenzyl-glucaryl]-di-[valinyl-aminomethanyl-pyridine]
Synonyms: INHIBITOR MSA367

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Chemical information

Composition
Formula: C42H52N6O8 / Number of atoms: 108 / Formula weight: 768.898 / Formal charge: 0
Others

1ec3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MS3 / Model coordinates PDB-ID: 1EC3
History
Create componentMar 13, 2000
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=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
CACTVS 3.341CC(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
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NCc1ccccn1)NC(=O)C(C(C(C(C(=O)NC(C(C)C)C(=O)NCc2ccccn2)OCc3ccccc3)O)O)OCc4ccccc4

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SMILES CANONICAL

CACTVS 3.341CC(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
OpenEye OEToolkits 1.5.0CC(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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03SVFLQOLSPWURCD-CXPJILFNSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1ec3:
HIV-1 protease in complex with the inhibitor MSA367

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