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- ChemComp-1RC: (1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl-2,3-dihyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1RC
NameName: (1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl-2,3-dihydro-1H-isoindole-1-carboxamide
Synonyms: (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide

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Chemical information

Composition
Formula: C18H17ClN2O4 / Number of atoms: 42 / Formula weight: 360.792 / Formal charge: 0
Others

3k98

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1RC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K98
History
Create componentOct 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 11.02Clc1cc(c(O)cc1O)C(=O)N3C(c2ccccc2C3)C(=O)NCC
CACTVS 3.352CCNC(=O)[CH]1N(Cc2ccccc12)C(=O)c3cc(Cl)c(O)cc3O
OpenEye OEToolkits 1.7.0CCNC(=O)C1c2ccccc2CN1C(=O)c3cc(c(cc3O)O)Cl

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SMILES CANONICAL

CACTVS 3.352CCNC(=O)[C@@H]1N(Cc2ccccc12)C(=O)c3cc(Cl)c(O)cc3O
OpenEye OEToolkits 1.7.0CCNC(=O)[C@H]1c2ccccc2CN1C(=O)c3cc(c(cc3O)O)Cl

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InChI

InChI 1.03InChI=1S/C18H17ClN2O4/c1-2-20-17(24)16-11-6-4-3-5-10(11)9-21(16)18(25)12-7-13(19)15(23)8-14(12)22/h3-8,16,22-23H,2,9H2,1H3,(H,20,24)/t16-/m1/s1

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InChIKey

InChI 1.03QITRQXXSCAOQLZ-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl-2,3-dihydro-1H-isoindole-1-carboxamide
OpenEye OEToolkits 1.6.1(1R)-2-(5-chloro-2,4-dihydroxy-phenyl)carbonyl-N-ethyl-1,3-dihydroisoindole-1-carboxamide

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PDB entries

Showing all 1 items

PDB-3k98:
HSP90 N-terminal domain in complex with (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide

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