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- ChemComp-FQR: [(E)-4-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)bu... -

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Basic information

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

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Chemical information

Composition
Formula: C16H17BrClN3O4 / Number of atoms: 42 / Formula weight: 430.681 / Formal charge: 0
Others

7cbh

Type: non-polymer / PDB classification: HETAIN / Three letter code: FQR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CBH
History
Create componentJun 15, 2020
Initial releaseOct 7, 2020
External linksUniChem / ChemSpider / ChEMBL / 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)OCC=CCN1C=Nc2cc(Br)c(Cl)cc2C1=O
OpenEye OEToolkits 2.0.7CC(C(C(=O)OCC=CCN1C=Nc2cc(c(cc2C1=O)Cl)Br)N)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C16H17BrClN3O4/c1-9(22)14(19)16(24)25-5-3-2-4-21-8-20-13-7-11(17)12(18)6-10(13)15(21)23/h2-3,6-9,14,22H,4-5,19H2,1H3/b3-2+/t9-,14+/m1/s1

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InChIKey

InChI 1.03MQNOSNHJDCSEMB-XKKUMHBKSA-N

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PDB entries

Showing all 1 items

PDB-7cbh:
Crystal structure of threonyl-tRNA synthetase (ThrRS) from Salmonella enterica in complex with an inhibitor

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