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- ChemComp-Z90: 4-({(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)benzyl]oxy}phenyl)et... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z90
NameName: 4-({(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)benzyl]oxy}phenyl)ethyl]amino}methyl)benzoic acid
Synonyms: 4-((4-carboxybutyl)(2-((4-phenethylbenzol)oxy) phenethyl) amino)methyl(benzoic) acid)

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Chemical information

Composition
Formula: C36H39NO5 / Number of atoms: 81 / Formula weight: 565.699 / Formal charge: 0
Others

3l6j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z90 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L6J
History
Create componentJan 23, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

CACTVS 3.352OC(=O)CCCCN(CCc1ccccc1OCc2ccc(CCc3ccccc3)cc2)Cc4ccc(cc4)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCc2ccc(cc2)COc3ccccc3CCN(CCCCC(=O)O)Cc4ccc(cc4)C(=O)O

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SMILES CANONICAL

CACTVS 3.352OC(=O)CCCCN(CCc1ccccc1OCc2ccc(CCc3ccccc3)cc2)Cc4ccc(cc4)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCc2ccc(cc2)COc3ccccc3CC[N@@](CCCCC(=O)O)Cc4ccc(cc4)C(=O)O

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InChI

InChI 1.03InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)

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InChIKey

InChI 1.03WPYWMXNXEZFMAK-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-3l6j:
Structure of cinaciguat (bay 58-2667) bound to nostoc H-NOX domain

PDB-5mnw:
Solution structure of the cinaciguat bound human beta1 H-NOX.

PDB-7d9t:
Structure of human soluble guanylate cyclase in the cinciguat-bound inactive state

PDB-7d9u:
Structure of human soluble guanylate cyclase in the cinciguat-bound activated state

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