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- ChemComp-E4O: (2S,3R)-2-azanyl-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-qui... -

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Basic information

EntryDatabase: PDB chemical components / ID: E4O
NameName: (2S,3R)-2-azanyl-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-3-oxidanyl-butanamide

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Chemical information

Composition
Formula: C16H18Cl2N4O3 / Number of atoms: 43 / Formula weight: 385.245 / Formal charge: 0
Others

6l2q

Type: non-polymer / PDB classification: HETAIN / Three letter code: E4O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6L2Q
History
Create componentOct 10, 2019
Initial releaseJan 15, 2020
External linksUniChem / ChemSpider / Brenda / PubChem / 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](N)C(=O)NCC=CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O
OpenEye OEToolkits 2.0.7CC(C(C(=O)NCC=CCN1C=Nc2cc(c(cc2C1=O)Cl)Cl)N)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@H](N)C(=O)NC/C=C/CN1C=Nc2cc(Cl)c(Cl)cc2C1=O
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)NC/C=C/CN1C=Nc2cc(c(cc2C1=O)Cl)Cl)N)O

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InChI

InChI 1.03InChI=1S/C16H18Cl2N4O3/c1-9(23)14(19)15(24)20-4-2-3-5-22-8-21-13-7-12(18)11(17)6-10(13)16(22)25/h2-3,6-9,14,23H,4-5,19H2,1H3,(H,20,24)/b3-2+/t9-,14+/m1/s1

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InChIKey

InChI 1.03YXMAQAPNMNRQQB-XKKUMHBKSA-N

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PDB entries

Showing all 1 items

PDB-6l2q:
Threonyl-tRNA synthetase from Salmonella enterica in complex with an inhibitor

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