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- ChemComp-FG1: N-[4-(2-{2-[3-(2-BROMO-ACETYLAMINO)-PROPIONYLAMINO]-3-HYDROXY-PRO... -

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Basic information

EntryDatabase: PDB chemical components / ID: FG1
NameName: N-[4-(2-{2-[3-(2-bromo-acetylamino)-propionylamino]-3-hydroxy-propionylamino}-ethyl)-phenyl]-oxalamic acid

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Chemical information

Composition
Formula: C18H23BrN4O7 / Number of atoms: 53 / Formula weight: 487.302 / Formal charge: 0
Others

1nwe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FG1 / Model coordinates PDB-ID: 1NWE
History
Create componentApr 23, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=C(Nc1ccc(cc1)CCNC(=O)C(NC(=O)CCNC(=O)CBr)CO)C(=O)O
CACTVS 3.341OC[CH](NC(=O)CCNC(=O)CBr)C(=O)NCCc1ccc(NC(=O)C(O)=O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCNC(=O)C(CO)NC(=O)CCNC(=O)CBr)NC(=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H](NC(=O)CCNC(=O)CBr)C(=O)NCCc1ccc(NC(=O)C(O)=O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCNC(=O)[C@H](CO)NC(=O)CCNC(=O)CBr)NC(=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H23BrN4O7/c19-9-15(26)20-8-6-14(25)23-13(10-24)16(27)21-7-5-11-1-3-12(4-2-11)22-17(28)18(29)30/h1-4,13,24H,5-10H2,(H,20,26)(H,21,27)(H,22,28)(H,23,25)(H,29,30)/t13-/m0/s1

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InChIKey

InChI 1.03IYAWTDCWUJJPHZ-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(bromoacetyl)-beta-alanyl-N-(2-{4-[(carboxycarbonyl)amino]phenyl}ethyl)-L-serinamide
OpenEye OEToolkits 1.5.02-[[4-[2-[[(2S)-2-[3-(2-bromoethanoylamino)propanoylamino]-3-hydroxy-propanoyl]amino]ethyl]phenyl]amino]-2-oxo-ethanoic acid

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PDB entries

Showing all 1 items

PDB-1nwe:
Ptp1B R47C Modified at C47 with N-[4-(2-{2-[3-(2-Bromo-acetylamino)-propionylamino]-3-hydroxy-propionylamino}-ethyl)-phenyl]-oxalamic acid

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