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- ChemComp-A46: 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: A46
NameName: 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide

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Chemical information

Composition
Formula: C17H15ClN2O3 / Number of atoms: 38 / Formula weight: 330.766 / Formal charge: 0
Others

2zb2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A46 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZB2
History
Create componentOct 18, 2007
Modify aromatic flagJun 4, 2011
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 10.04Clc1cc2c(cc1)nc(c2)C(=O)Nc3ccc(cc3)C(O)CO
CACTVS 3.341OC[CH](O)c1ccc(NC(=O)c2[nH]c3ccc(Cl)cc3c2)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(CO)O)NC(=O)c2cc3cc(ccc3[nH]2)Cl

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SMILES CANONICAL

CACTVS 3.341OC[C@H](O)c1ccc(NC(=O)c2[nH]c3ccc(Cl)cc3c2)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@H](CO)O)NC(=O)c2cc3cc(ccc3[nH]2)Cl

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InChI

InChI 1.03InChI=1S/C17H15ClN2O3/c18-12-3-6-14-11(7-12)8-15(20-14)17(23)19-13-4-1-10(2-5-13)16(22)9-21/h1-8,16,20-22H,9H2,(H,19,23)/t16-/m0/s1

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InChIKey

InChI 1.03SHCHFGSUYJUEBR-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide
OpenEye OEToolkits 1.5.05-chloro-N-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-1H-indole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2zb2:
Human liver glycogen phosphorylase a complexed with glcose and 5-chloro-N-[4-(1,2-dihydroxyethyl)phenyl]-1H-indole-2-carboxamide

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