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- ChemComp-6QR: (2~{S},3~{R},4~{R})-4-(1~{H}-indol-3-ylsulfanyl)-3-methyl-2-[(2~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6QR
NameName: (2~{S},3~{R},4~{R})-4-(1~{H}-indol-3-ylsulfanyl)-3-methyl-2-[(2~{S},3~{S})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

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Chemical information

Composition
Formula: C18H20N2O4S / Number of atoms: 45 / Formula weight: 360.427 / Formal charge: 0
Others

5k69

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6QR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K69
History
Create componentMay 25, 2016
Other modificationJun 2, 2016
Modify model coordinates codeJun 24, 2016
Initial releaseNov 9, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / 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](O)[CH](C=O)[CH]1N=C([CH](Sc2c[nH]c3ccccc23)[CH]1C)C(O)=O
OpenEye OEToolkits 2.0.5CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)Sc2c[nH]c3c2cccc3

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SMILES CANONICAL

CACTVS 3.385C[C@H](O)[C@@H](C=O)[C@@H]1N=C([C@H](Sc2c[nH]c3ccccc23)[C@@H]1C)C(O)=O
OpenEye OEToolkits 2.0.5C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@H](C)O)C(=O)O)Sc2c[nH]c3c2cccc3

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InChI

InChI 1.03InChI=1S/C18H20N2O4S/c1-9-15(12(8-21)10(2)22)20-16(18(23)24)17(9)25-14-7-19-13-6-4-3-5-11(13)14/h3-10,12,15,17,19,22H,1-2H3,(H,23,24)/t9-,10+,12-,15-,17-/m1/s1

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InChIKey

InChI 1.03AXGRCXYYLJVWGE-PQRHUAHCSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(2~{S},3~{R},4~{R})-4-(1~{H}-indol-3-ylsulfanyl)-3-methyl-2-[(2~{S},3~{S})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5k69:
Crystal structure of Mycobacterium tuberculosis L,D-transpeptidase 2 with carbapenem drug T224

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