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- ChemComp-EQM: methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: EQM
NameName: methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-(phenylmethyl)pentyl]hydrazinyl]-3,3- ...Name: methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-(phenylmethyl)pentyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate

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Chemical information

Composition
Formula: C36H52BrN5O6 / Number of atoms: 100 / Formula weight: 730.732 / Formal charge: 0
Others

3zps

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EQM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZPS
History
Create componentMar 1, 2013
Initial releaseNov 6, 2013
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

CACTVS 3.370COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc1ccccc1)C(=O)N[CH](C(=O)NCC=C)C(C)(C)C)Cc2ccc(Br)cc2)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)C(C(=O)NCC=C)NC(=O)C(CCCN(Cc1ccc(cc1)Br)NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc2ccccc2)O

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SMILES CANONICAL

CACTVS 3.370COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H](C(=O)NCC=C)C(C)(C)C)Cc2ccc(Br)cc2)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)[C@@H](C(=O)NCC=C)NC(=O)[C@@](CCCN(Cc1ccc(cc1)Br)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(Cc2ccccc2)O

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InChI

InChI 1.03InChI=1S/C36H52BrN5O6/c1-9-21-38-30(43)28(34(2,3)4)39-32(45)36(47,23-25-14-11-10-12-15-25)20-13-22-42(24-26-16-18-27(37)19-17-26)41-31(44)29(35(5,6)7)40-33(46)48-8/h9-12,14-19,28-29,47H,1,13,20-24H2,2-8H3,(H,38,43)(H,39,45)(H,40,46)(H,41,44)/t28-,29-,36-/m1/s1

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InChIKey

InChI 1.03SCBLWEFHRVDOAJ-DFNFTQNPSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-(phenylmethyl)pentyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate

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PDB entries

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PDB-3zps:
Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors

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