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- ChemComp-9E0: (5~{S},6~{R})-5-methyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9E0
NameName: (5~{S},6~{R})-5-methyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid

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Chemical information

Composition
Formula: C12H11NO2S / Number of atoms: 27 / Formula weight: 233.286 / Formal charge: 0
Others

5ziv
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZIV
History
Create componentMar 21, 2018
Initial releaseJul 21, 2021
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 3.385C[CH]1[CH](Sc2cccc3[nH]cc1c23)C(O)=O
OpenEye OEToolkits 2.0.6CC1c2c[nH]c3c2c(ccc3)SC1C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1[C@@H](Sc2cccc3[nH]cc1c23)C(O)=O
OpenEye OEToolkits 2.0.6C[C@H]1c2c[nH]c3c2c(ccc3)S[C@H]1C(=O)O

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InChI

InChI 1.03InChI=1S/C12H11NO2S/c1-6-7-5-13-8-3-2-4-9(10(7)8)16-11(6)12(14)15/h2-6,11,13H,1H3,(H,14,15)/t6-,11+/m0/s1

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InChIKey

InChI 1.03DKHFLDXCKWDVMF-UPONEAKYSA-N

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PDB-9kxr:
Crystal structure of E. coli tryptophanyl-tRNA synthetase complexed with chuangxinmycin and tryptophanyl-5'-AMP

PDB-9m1f:
Crystal structure of E. coli tryptophanyl-tRNA synthetase complexed with chuangxinmycin and ATP in closed-closed state

PDB-9m1g:
Crystal structure of E. coli tryptophanyl-tRNA synthetase complexed with chuangxinmycin and ATP in open-closed state

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