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- ChemComp-9MW: methyl [(2S)-1-(2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9MW
NameName: methyl [(2S)-1-(2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}-2-[4-(pyridin-4-yl)benzyl]hydrazinyl)-3,3-dimethyl-1- ...Name: methyl [(2S)-1-(2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}-2-[4-(pyridin-4-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate

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Chemical information

Composition
Formula: C43H58N6O6 / Number of atoms: 113 / Formula weight: 754.957 / Formal charge: 0
Others

4cp7

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9MW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CP7
History
Create componentJan 31, 2014
Other modificationFeb 10, 2014
Initial releaseDec 10, 2014
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01O=C(NC/C=C)C(NC(=O)C(O)(Cc1ccc(cc1)C/C=C)CCCN(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc3ccc(c2ccncc2)cc3)C(C)C
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)c3ccncc3)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)C(C(=O)NCC=C)NC(=O)C(CCCN(Cc1ccc(cc1)c2ccncc2)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)c3ccncc3)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)[C@@H](C(=O)NCC=C)NC(=O)[C@@](CCCN(Cc1ccc(cc1)c2ccncc2)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/C43H58N6O6/c1-9-12-31-13-15-32(16-14-31)28-43(54,40(52)46-36(30(3)4)38(50)45-24-10-2)23-11-27-49(48-39(51)37(42(5,6)7)47-41(53)55-8)29-33-17-19-34(20-18-33)35-21-25-44-26-22-35/h9-10,13-22,25-26,30,36-37,54H,1-2,11-12,23-24,27-29H2,3-8H3,(H,45,50)(H,46,52)(H,47,53)(H,48,51)/t36-,37+,43+/m0/s1

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InChIKey

InChI 1.03AZJLJLJSOQLYEA-COCJHVOVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl [(2S)-1-(2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}-2-[4-(pyridin-4-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
OpenEye OEToolkits 1.7.6methyl N-[(2S)-3,3-dimethyl-1-[2-[(4R)-5-[[(2S)-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-pyridin-4-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate

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PDB entries

Showing all 2 items

PDB-4cp7:
Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol

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

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