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- ChemComp-EAF: (4R)-4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-3-ylmethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: EAF
NameName: (4R)-4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one

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Chemical information

Composition
Formula: C25H22N4O3 / Number of atoms: 54 / Formula weight: 426.467 / Formal charge: 0
Others

6le8

Type: non-polymer / PDB classification: HETAIN / Three letter code: EAF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LE8
History
Create componentDec 3, 2019
Initial releaseMay 26, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385CCOc1ccc(cc1)[CH]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c24
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1)C2c3c(n[nH]c3C(=O)N2Cc4cccnc4)c5ccccc5O

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc(cc1)[C@H]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c24
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1)[C@@H]2c3c(n[nH]c3C(=O)N2Cc4cccnc4)c5ccccc5O

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InChI

InChI 1.03InChI=1S/C25H22N4O3/c1-2-32-18-11-9-17(10-12-18)24-21-22(19-7-3-4-8-20(19)30)27-28-23(21)25(31)29(24)15-16-6-5-13-26-14-16/h3-14,24,30H,2,15H2,1H3,(H,27,28)/t24-/m1/s1

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InChIKey

InChI 1.03OPUCTGDZUQCRQM-XMMPIXPASA-N

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PDB entries

Showing all 1 items

PDB-6le8:
Crystal structure of nematode family I chitinase,CeCht1, in complex with dihydropyrrolopyrazol-6-one derivate 1

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