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- ChemComp-DW4: benzyl [(8S,11S,14S)-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10... -

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Basic information

EntryDatabase: PDB chemical components / ID: DW4
NameName: benzyl [(8S,11S,14S)-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-trioxo-1,4,9,12,17,18-hexaazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate

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Chemical information

Composition
Formula: C29H41N7O6 / Number of atoms: 83 / Formula weight: 583.679 / Formal charge: 0
Others

6bid

7NX

5LB

GAU

ALC

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DW4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BID / Subcomponent: 7NX, 5LB, GAU, ALC
History
Create componentNov 9, 2017
Initial releaseNov 7, 2018
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 12.01C(OCc1ccccc1)(=O)NC2C(=O)NC(C(NC(CCC(NCCn3cc(C2)nn3)=O)CO)=O)CC4CCCCC4
CACTVS 3.385OC[CH]1CCC(=O)NCCn2cc(C[CH](NC(=O)OCc3ccccc3)C(=O)N[CH](CC4CCCCC4)C(=O)N1)nn2
OpenEye OEToolkits 2.0.6c1ccc(cc1)COC(=O)NC2Cc3cn(nn3)CCNC(=O)CCC(NC(=O)C(NC2=O)CC4CCCCC4)CO

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SMILES CANONICAL

CACTVS 3.385OC[C@@H]1CCC(=O)NCCn2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2
OpenEye OEToolkits 2.0.6c1ccc(cc1)COC(=O)N[C@H]2Cc3cn(nn3)CCNC(=O)CC[C@H](NC(=O)[C@@H](NC2=O)CC4CCCCC4)CO

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InChI

InChI 1.03InChI=1S/C29H41N7O6/c37-18-22-11-12-26(38)30-13-14-36-17-23(34-35-36)16-25(33-29(41)42-19-21-9-5-2-6-10-21)28(40)32-24(27(39)31-22)15-20-7-3-1-4-8-20/h2,5-6,9-10,17,20,22,24-25,37H,1,3-4,7-8,11-16,18-19H2,(H,30,38)(H,31,39)(H,32,40)(H,33,41)/t22-,24-,25-/m0/s1

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InChIKey

InChI 1.03QPOBCHAUHXOWOC-HVCNVCAESA-N

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SYSTEMATIC NAME

ACDLabs 12.01benzyl [(8S,11S,14S)-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-trioxo-1,4,9,12,17,18-hexaazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
OpenEye OEToolkits 2.0.6(phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate

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PDB entries

Showing all 1 items

PDB-6bid:
1.15 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic inhibitor

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