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- ChemComp-9V6: (2S)-2-azanyl-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 9V6
NameName: (2S)-2-azanyl-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid

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Chemical information

Composition
Formula: C14H19ClN2O4 / Number of atoms: 40 / Formula weight: 314.765 / Formal charge: 0
Others

6ab2

Type: peptide linking / PDB classification: ATOMP / Three letter code: 9V6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AB2
History
Create componentAug 16, 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

CACTVS 3.385N[CH](CCCCNC(=O)OCc1ccccc1Cl)C(O)=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)COC(=O)NCCCCC(C(=O)O)N)Cl

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(O)=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)COC(=O)NCCCC[C@@H](C(=O)O)N)Cl

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InChI

InChI 1.03InChI=1S/C14H19ClN2O4/c15-11-6-2-1-5-10(11)9-21-14(20)17-8-4-3-7-12(16)13(18)19/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,20)(H,18,19)/t12-/m0/s1

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InChIKey

InChI 1.03YCQVFPIEKSYHFI-LBPRGKRZSA-N

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PDB entries

Showing all 1 items

PDB-6ab2:
Crystal structure of Methanosarcina mazei PylRS(Y306A/Y384F) complexed with oClZLys

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