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- ChemComp-8Z0: (4R)-N-[(2,6-dimethylphenyl)methyl]-3-[(2S,3S)-3-[[(2S)-2-[(7-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8Z0
NameName: (4R)-N-[(2,6-dimethylphenyl)methyl]-3-[(2S,3S)-3-[[(2S)-2-[(7-methoxy-1-benzofuran-2-yl)carbonylamino]-2-[(3R)-oxolan-3
Synonyms: KNI-1657

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Chemical information

Composition
Formula: C41H48N4O8S / Number of atoms: 102 / Formula weight: 756.907 / Formal charge: 0
Others

5yoj

8YO

8YR

005

00B

8YU

Type: peptide-like / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YOJ / Subcomponent: 8YO, 8YR, 005, 00B, 8YU
History
Create componentNov 9, 2017
Initial releaseJul 11, 2018
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385COc1cccc2cc(oc12)C(=O)N[CH]([CH]3CCOC3)C(=O)N[CH](Cc4ccccc4)[CH](O)C(=O)N5CSC(C)(C)[CH]5C(=O)NCc6c(C)cccc6C
OpenEye OEToolkits 2.0.6Cc1cccc(c1CNC(=O)C2C(SCN2C(=O)C(C(Cc3ccccc3)NC(=O)C(C4CCOC4)NC(=O)c5cc6cccc(c6o5)OC)O)(C)C)C

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SMILES CANONICAL

CACTVS 3.385COc1cccc2cc(oc12)C(=O)N[C@@H]([C@H]3CCOC3)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C(=O)N5CSC(C)(C)[C@H]5C(=O)NCc6c(C)cccc6C
OpenEye OEToolkits 2.0.6Cc1cccc(c1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](Cc3ccccc3)NC(=O)[C@H]([C@H]4CCOC4)NC(=O)c5cc6cccc(c6o5)OC)O)(C)C)C

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InChI

InChI 1.03InChI=1S/C41H48N4O8S/c1-24-11-9-12-25(2)29(24)21-42-39(49)36-41(3,4)54-23-45(36)40(50)34(46)30(19-26-13-7-6-8-14-26)43-38(48)33(28-17-18-52-22-28)44-37(47)32-20-27-15-10-16-31(51-5)35(27)53-32/h6-16,20,28,30,33-34,36,46H,17-19,21-23H2,1-5H3,(H,42,49)(H,43,48)(H,44,47)/t28-,30-,33-,34-,36+/m0/s1

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InChIKey

InChI 1.03ZNVSERMHCCYPMY-JZILQDPNSA-N

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PDB entries

Showing all 2 items

PDB-5yoj:
Structure of A17 HIV-1 Protease in Complex with Inhibitor KNI-1657

PDB-5yok:
Structure of HIV-1 Protease in Complex with Inhibitor KNI-1657

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