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- ChemComp-E6L: 4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxym... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: E6L
NameName: 4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimid
Synonyms: Avanafil
Commentinhibitor*YM

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Chemical information

Composition
Formula: C23H26ClN7O3 / Number of atoms: 60 / Formula weight: 483.951 / Formal charge: 0
Others

6l6e

Type: non-polymer / PDB classification: HETAIN / Three letter code: E6L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6L6E
History
Create componentOct 31, 2019
Modify synonymsJun 5, 2020
Initial releaseSep 2, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / DailyMed / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / 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

CACTVS 3.385COc1ccc(CNc2nc(ncc2C(=O)NCc3ncccn3)N4CCC[CH]4CO)cc1Cl
OpenEye OEToolkits 2.0.7COc1ccc(cc1Cl)CNc2c(cnc(n2)N3CCCC3CO)C(=O)NCc4ncccn4

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CNc2nc(ncc2C(=O)NCc3ncccn3)N4CCC[C@H]4CO)cc1Cl
OpenEye OEToolkits 2.0.7COc1ccc(cc1Cl)CNc2c(cnc(n2)N3CCC[C@H]3CO)C(=O)NCc4ncccn4

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InChI

InChI 1.03InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1

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InChIKey

InChI 1.03WEAJZXNPAWBCOA-INIZCTEOSA-N

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PDB entries

Showing all 1 items

PDB-6l6e:
Human PDE5 catalytic core in complex with avanafil

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