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- ChemComp-9U9: N6-({[(1R,8S,9s)-bicyclo[6.1.0]non-4-yn-9-yl]methoxy}carbonyl)-L-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9U9
NameName: N6-({[(1R,8S,9s)-bicyclo[6.1.0]non-4-yn-9-yl]methoxy}carbonyl)-L-lysine

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Chemical information

Composition
Formula: C17H26N2O4 / Number of atoms: 49 / Formula weight: 322.399 / Formal charge: 0
Others

6aaq

Type: peptide linking / PDB classification: ATOMP / Three letter code: 9U9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AAQ
History
Create componentAug 1, 2018
Initial releaseApr 17, 2019
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 12.01C1(C2CCC#CCCC12)COC(NCCCCC(C(O)=O)N)=O
CACTVS 3.385N[CH](CCCCNC(=O)OCC1[CH]2CCC#CCC[CH]12)C(O)=O
OpenEye OEToolkits 2.0.6C1CC2C(C2COC(=O)NCCCCC(C(=O)O)N)CCC#C1

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)C(O)=O
OpenEye OEToolkits 2.0.6C1C[C@@H]2[C@@H](C2COC(=O)NCCCC[C@@H](C(=O)O)N)CCC#C1

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InChI

InChI 1.03InChI=1S/C17H26N2O4/c18-15(16(20)21)9-5-6-10-19-17(22)23-11-14-12-7-3-1-2-4-8-13(12)14/h12-15H,3-11,18H2,(H,19,22)(H,20,21)/t12-,13+,14-,15-/m0/s1

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InChIKey

InChI 1.03QLDVOCPEKYLEOT-XGUBFFRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~6~-({[(1R,8S,9s)-bicyclo[6.1.0]non-4-yn-9-yl]methoxy}carbonyl)-L-lysine
OpenEye OEToolkits 2.0.6(2~{S})-2-azanyl-6-[[(1~{S},8~{R})-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]hexanoic acid

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PDB entries

Showing all 1 items

PDB-6aaq:
Crystal structure of Methanosarcina mazei PylRS(Y306A/Y384F) complexed with BCNLys

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