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- ChemComp-2VE: (2R)-6-bromo-9-{2-[(carboxymethyl)amino]-2-oxoethyl}-2,3,4,9-tetr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2VE
NameName: (2R)-6-bromo-9-{2-[(carboxymethyl)amino]-2-oxoethyl}-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid

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Chemical information

Composition
Formula: C17H17BrN2O5 / Number of atoms: 42 / Formula weight: 409.231 / Formal charge: 0
Others

4ovh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2VE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OVH
History
Create componentFeb 24, 2014
Initial releaseMar 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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

ACDLabs 12.01O=C(O)CNC(=O)Cn1c3c(c2c1CC(C(=O)O)CC2)cc(Br)cc3
CACTVS 3.385OC(=O)CNC(=O)Cn1c2C[CH](CCc2c3cc(Br)ccc13)C(O)=O
OpenEye OEToolkits 1.7.6c1cc2c(cc1Br)c3c(n2CC(=O)NCC(=O)O)CC(CC3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CNC(=O)Cn1c2C[C@@H](CCc2c3cc(Br)ccc13)C(O)=O
OpenEye OEToolkits 1.7.6c1cc2c(cc1Br)c3c(n2CC(=O)NCC(=O)O)C[C@@H](CC3)C(=O)O

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InChI

InChI 1.03InChI=1S/C17H17BrN2O5/c18-10-2-4-13-12(6-10)11-3-1-9(17(24)25)5-14(11)20(13)8-15(21)19-7-16(22)23/h2,4,6,9H,1,3,5,7-8H2,(H,19,21)(H,22,23)(H,24,25)/t9-/m1/s1

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InChIKey

InChI 1.03IJOMTOSTTHHIJE-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-6-bromo-9-{2-[(carboxymethyl)amino]-2-oxoethyl}-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
OpenEye OEToolkits 1.7.6(2R)-6-bromanyl-9-[2-(2-hydroxy-2-oxoethylamino)-2-oxidanylidene-ethyl]-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4ovh:
E. coli sliding clamp in complex with (R)-6-bromo-9-(2-(carboxymethylamino)-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid

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