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- ChemComp-ABB: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTH... -

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Basic information

EntryDatabase: PDB chemical components / ID: ABB
NameName: (2S,4R)-1-acetyl-N-[(1S)-4-[(aminoiminomethyl)amino]-1-(2-benzothiazolylcarbonyl)butyl]-4-hydroxy-2-pyrrolidinecarboxamide

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Chemical information

Composition
Formula: C20H26N6O4S / Number of atoms: 57 / Formula weight: 446.523 / Formal charge: 0
Others

1nc6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ABB / Model coordinates PDB-ID: 1NC6
History
Create componentDec 17, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / GtoPharmacology / PubChem / PubChem_TPharma / SureChEMBL / 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(N1CC(O)CC1C(=O)NC(C(=O)c2nc3ccccc3s2)CCCNC(=[N@H])N)C
CACTVS 3.341CC(=O)N1C[CH](O)C[CH]1C(=O)N[CH](CCCNC(N)=N)C(=O)c2sc3ccccc3n2
OpenEye OEToolkits 1.5.0CC(=O)N1CC(CC1C(=O)NC(CCCNC(=N)N)C(=O)c2nc3ccccc3s2)O

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SMILES CANONICAL

CACTVS 3.341CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)c2sc3ccccc3n2
OpenEye OEToolkits 1.5.0CC(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)O

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InChI

InChI 1.03InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15+/m1/s1

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InChIKey

InChI 1.03VXDAVYUFYPFGDX-SNPRPXQTSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4R)-1-acetyl-N-[(1S)-1-(1,3-benzothiazol-2-ylcarbonyl)-4-carbamimidamidobutyl]-4-hydroxy-L-prolinamide
OpenEye OEToolkits 1.5.0(2S,4R)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxo-pentan-2-yl]-1-ethanoyl-4-hydroxy-pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1nc6:
Potent, small molecule inhibitors of human mast cell tryptase. Anti-asthmatic action of a dipeptide-based transition state analogue containing benzothiazole ketone

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