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- ChemComp-669: 1-(5-CARBOXYPENTYL)-5-(2,6-DICHLOROBENZYLOXY)-1H-INDOLE-2-CARBOXY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 669
NameName: 1-(5-carboxypentyl)-5-(2,6-dichlorobenzyloxy)-1H-indole-2-carboxylic acid

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Chemical information

Composition
Formula: C22H21Cl2NO5 / Number of atoms: 51 / Formula weight: 450.312 / Formal charge: 0
Others

1mzs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 669 / Model coordinates PDB-ID: 1MZS
History
Create componentOct 10, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / DrugBank / PubChem / 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 10.04Clc1cccc(Cl)c1COc2cc3c(cc2)n(c(c3)C(=O)O)CCCCCC(=O)O
CACTVS 3.341OC(=O)CCCCCn1c(cc2cc(OCc3c(Cl)cccc3Cl)ccc12)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)COc2ccc3c(c2)cc(n3CCCCCC(=O)O)C(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.341OC(=O)CCCCCn1c(cc2cc(OCc3c(Cl)cccc3Cl)ccc12)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)COc2ccc3c(c2)cc(n3CCCCCC(=O)O)C(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C22H21Cl2NO5/c23-17-5-4-6-18(24)16(17)13-30-15-8-9-19-14(11-15)12-20(22(28)29)25(19)10-3-1-2-7-21(26)27/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,26,27)(H,28,29)

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InChIKey

InChI 1.03JTGPYFFQVOIJKR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(5-carboxypentyl)-5-[(2,6-dichlorobenzyl)oxy]-1H-indole-2-carboxylic acid
OpenEye OEToolkits 1.5.05-[(2,6-dichlorophenyl)methoxy]-1-(6-hydroxy-6-oxo-hexyl)indole-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1mzs:
CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III WITH BOUND dichlorobenzyloxy-indole-carboxylic acid inhibitor

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