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- ChemComp-964: 3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]-ETHYLCARBAMOYL}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 964
NameName: 3-(4-{2-[2-(2-bromo-acetylamino)-ethyldisulfanyl]-ethylcarbamoyl}-cyclohexylcarbamoyl)-pyrazine-2-carboxylic acid
Synonyms: SP7343-SP7964

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Chemical information

Composition
Formula: C19H27N5O5S2 / Number of atoms: 58 / Formula weight: 469.578 / Formal charge: 0
Others

1nwl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 964 / Model coordinates PDB-ID: 1NWL
History
Create componentFeb 21, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 10.04O=C(c1nccnc1C(=O)O)NC2CCC(C(=O)NCCSSCCNC(=O)C)CC2
CACTVS 3.341CC(=O)NCCSSCCNC(=O)[CH]1CC[CH](CC1)NC(=O)c2nccnc2C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NCCSSCCNC(=O)C1CCC(CC1)NC(=O)c2c(nccn2)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(=O)NCCSSCCNC(=O)[C@H]1CC[C@H](CC1)NC(=O)c2nccnc2C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NCCSSCCNC(=O)C1CCC(CC1)NC(=O)c2c(nccn2)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H27N5O5S2/c1-12(25)20-8-10-30-31-11-9-23-17(26)13-2-4-14(5-3-13)24-18(27)15-16(19(28)29)22-7-6-21-15/h6-7,13-14H,2-5,8-11H2,1H3,(H,20,25)(H,23,26)(H,24,27)(H,28,29)/t13-,14+

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InChIKey

InChI 1.03OMSKFAYIWROESZ-OKILXGFUSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-({cis-4-[(2-{[2-(acetylamino)ethyl]disulfanyl}ethyl)carbamoyl]cyclohexyl}carbamoyl)pyrazine-2-carboxylic acid
OpenEye OEToolkits 1.5.03-[[4-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]cyclohexyl]carbamoyl]pyrazine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1nwl:
Crystal structure of the PTP1B complexed with SP7343-SP7964, a pTyr mimetic

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