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- ChemComp-378: methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[(4~{R})-5-[[(2~{S})-3-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 378
NameName: methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[(4~{R})-5-[[(2~{S})-3-methyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-[(4-prop-2-enylphenyl)methyl]pentyl]-2- ...Name: methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[(4~{R})-5-[[(2~{S})-3-methyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-[(4-prop-2-enylphenyl)methyl]pentyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate

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Chemical information

Composition
Formula: C42H57N5O6S / Number of atoms: 111 / Formula weight: 759.997 / Formal charge: 0
Others

4cpr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 378 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CPR
History
Create componentFeb 10, 2014
Initial releaseDec 17, 2014
Other modificationMay 10, 2019
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

CACTVS 3.385COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc1ccc(CC=C)cc1)C(=O)N[CH](C(C)C)C(=O)NCC=C)Cc2ccc(cc2)c3sccc3)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)NCC=C)NC(=O)C(CCCN(Cc1ccc(cc1)c2cccs2)NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)CC=C)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(CC=C)cc1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc2ccc(cc2)c3sccc3)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)NCC=C)NC(=O)[C@@](CCCN(Cc1ccc(cc1)c2cccs2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)CC=C)O

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InChI

InChI 1.03InChI=1S/C42H57N5O6S/c1-9-13-30-15-17-31(18-16-30)27-42(52,39(50)44-35(29(3)4)37(48)43-24-10-2)23-12-25-47(46-38(49)36(41(5,6)7)45-40(51)53-8)28-32-19-21-33(22-20-32)34-14-11-26-54-34/h9-11,14-22,26,29,35-36,52H,1-2,12-13,23-25,27-28H2,3-8H3,(H,43,48)(H,44,50)(H,45,51)(H,46,49)/t35-,36+,42+/m0/s1

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InChIKey

InChI 1.03IBNVZQRVRDNWIL-FCSANXPSSA-N

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PDB entries

Showing all 1 items

PDB-4cpr:
Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol

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