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- ChemComp-2TH: 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIEN... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2TH
NameName: 2-chloro-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-B]pyrrole-5-carboxamide

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Chemical information

Composition
Formula: C16H13ClN2O2S / Number of atoms: 35 / Formula weight: 332.805 / Formal charge: 0
Others

2gj4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2TH / Model coordinates PDB-ID: 2GJ4
History
Create componentApr 7, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 10.04Clc2sc1nc(cc1c2)C(=O)NC4Cc3ccccc3C4O
CACTVS 3.341O[CH]1[CH](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CC(C2O)NC(=O)c3cc4cc(sc4[nH]3)Cl

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SMILES CANONICAL

CACTVS 3.341O[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C[C@H]([C@@H]2O)NC(=O)c3cc4cc(sc4[nH]3)Cl

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InChI

InChI 1.03InChI=1S/C16H13ClN2O2S/c17-13-7-9-6-12(19-16(9)22-13)15(21)18-11-5-8-3-1-2-4-10(8)14(11)20/h1-4,6-7,11,14,19-20H,5H2,(H,18,21)/t11-,14-/m1/s1

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InChIKey

InChI 1.03LRHOLHTVXXSIMG-BXUZGUMPSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-chloro-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
OpenEye OEToolkits 1.5.02-chloro-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-6H-thieno[3,2-d]pyrrole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-2gj4:
Structure of rabbit muscle glycogen phosphorylase in complex with ligand

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