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- ChemComp-FRY: (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINO... -

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Basic information

EntryDatabase: PDB chemical components / ID: FRY
NameName: (2S)-N-[(3S)-1-(2-amino-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-2-chloro-2H-thieno[2,3-B]pyrrole-5-carboxamide

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Chemical information

Composition
Formula: C18H15ClN4O3S / Number of atoms: 42 / Formula weight: 402.855 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: FRY
History
Create componentNov 1, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04ClC2SC1=NC(=CC1=C2)C(=O)NC4C(=O)N(c3ccccc3C4)CC(=O)N
CACTVS 3.341NC(=O)CN1C(=O)[CH](Cc2ccccc12)NC(=O)C3=CC4=C[CH](Cl)SC4=N3
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CC(C(=O)N2CC(=O)N)NC(=O)C3=CC4=CC(SC4=N3)Cl

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SMILES CANONICAL

CACTVS 3.341NC(=O)CN1C(=O)[C@H](Cc2ccccc12)NC(=O)C3=CC4=C[C@H](Cl)SC4=N3
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C[C@@H](C(=O)N2CC(=O)N)NC(=O)C3=CC4=CC(SC4=N3)Cl

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InChI

InChI 1.03InChI=1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,14H,5,8H2,(H2,20,24)(H,21,25)/t12-,14+/m0/s1

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InChIKey

InChI 1.03ACSGSLPOHKRZCY-GXTWGEPZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-N-[(3S)-1-(2-amino-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-2-chloro-2H-thieno[2,3-b]pyrrole-5-carboxamide
OpenEye OEToolkits 1.5.0N-[(3S)-1-(2-amino-2-oxo-ethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-2H-thieno[3,2-d]pyrrole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-2ieg:
Crystal structure of rabbit muscle glycogen phosphorylase in complex with 3,4-dihydro-2-quinolone

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