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- ChemComp-V56: (4S,7S,17S)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylprop... -

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Basic information

EntryDatabase: PDB chemical components / ID: V56
NameName: (4S,7S,17S)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione

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BIRD information

TypeCyclic peptide / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C24H36ClN3O5 / Number of atoms: 69 / Formula weight: 482.013 / Formal charge: 0
Others

5tg1

7C0

LEU

GAU

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: V56 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TG1 / Subcomponent: 7C0, LEU, GAU
History
Create componentSep 30, 2016
Modify subcomponent listSep 30, 2016
Initial releaseJan 11, 2017
Other modificationJun 27, 2020
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 12.01O=C1OC(CCCCCNC(CCC(NC(C(N1)CC(C)C)=O)CO)=O)c2cc(ccc2)Cl
CACTVS 3.385CC(C)C[CH]1NC(=O)O[CH](CCCCCNC(=O)CC[CH](CO)NC1=O)c2cccc(Cl)c2
OpenEye OEToolkits 2.0.6CC(C)CC1C(=O)NC(CCC(=O)NCCCCCC(OC(=O)N1)c2cccc(c2)Cl)CO

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@@H]1NC(=O)O[C@@H](CCCCCNC(=O)CC[C@@H](CO)NC1=O)c2cccc(Cl)c2
OpenEye OEToolkits 2.0.6CC(C)C[C@H]1C(=O)N[C@@H](CCC(=O)NCCCCC[C@H](OC(=O)N1)c2cccc(c2)Cl)CO

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InChI

InChI 1.03InChI=1S/C24H36ClN3O5/c1-16(2)13-20-23(31)27-19(15-29)10-11-22(30)26-12-5-3-4-9-21(33-24(32)28-20)17-7-6-8-18(25)14-17/h6-8,14,16,19-21,29H,3-5,9-13,15H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t19-,20-,21-/m0/s1

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InChIKey

InChI 1.03QEKFPTDBWSLGJK-ACRUOGEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S,7S,17S)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
OpenEye OEToolkits 2.0.6(4~{S},7~{S},17~{S})-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione

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PDB entries

Showing all 1 items

PDB-5tg1:
1.40 A resolution structure of Norovirus 3CL protease in complex with the a m-chlorophenyl substituted macrocyclic inhibitor (17-mer)

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