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- ChemComp-2VD: (2R)-6-bromo-9-(2-{[(1R)-1-carboxy-2-phenylethyl]amino}-2-oxoethy... -

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Basic information

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

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Chemical information

Composition
Formula: C24H23BrN2O5 / Number of atoms: 55 / Formula weight: 499.354 / Formal charge: 0
Others

4pnu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2VD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PNU
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)C(NC(=O)Cn1c3c(c2c1CC(C(=O)O)CC2)cc(Br)cc3)Cc4ccccc4
CACTVS 3.385OC(=O)[CH]1CCc2c(C1)n(CC(=O)N[CH](Cc3ccccc3)C(O)=O)c4ccc(Br)cc24
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)O)NC(=O)Cn2c3ccc(cc3c4c2CC(CC4)C(=O)O)Br

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H]1CCc2c(C1)n(CC(=O)N[C@H](Cc3ccccc3)C(O)=O)c4ccc(Br)cc24
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@H](C(=O)O)NC(=O)Cn2c3ccc(cc3c4c2C[C@@H](CC4)C(=O)O)Br

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InChI

InChI 1.03InChI=1S/C24H23BrN2O5/c25-16-7-9-20-18(12-16)17-8-6-15(23(29)30)11-21(17)27(20)13-22(28)26-19(24(31)32)10-14-4-2-1-3-5-14/h1-5,7,9,12,15,19H,6,8,10-11,13H2,(H,26,28)(H,29,30)(H,31,32)/t15-,19-/m1/s1

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InChIKey

InChI 1.03VVKCJZLVMZAHBK-DNVCBOLYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-6-bromo-9-(2-{[(1R)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
OpenEye OEToolkits 1.7.6(2R)-6-bromanyl-9-[2-oxidanylidene-2-[[(2R)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]ethyl]-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid

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PDB entries

Showing all 1 items

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

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