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- ChemComp-9YB: (3~{R})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9YB
NameName: (3~{R})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid

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Chemical information

Composition
Formula: C30H32N4O5 / Number of atoms: 71 / Formula weight: 528.599 / Formal charge: 0
Others

5oml

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9YB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OML
History
Create componentAug 1, 2017
Initial releaseMar 6, 2019
External linksUniChem / ChemSpider / PubChem / 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(CN2CCc3n(CCO)nc(C(=O)N[CH](CC(O)=O)c4ccccc4)c3C2)c5ccccc15
OpenEye OEToolkits 2.0.6COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCO)C(=O)NC(CC(=O)O)c5ccccc5)C3

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[C@H](CC(O)=O)c4ccccc4)c3C2)c5ccccc15
OpenEye OEToolkits 2.0.6COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCO)C(=O)N[C@H](CC(=O)O)c5ccccc5)C3

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InChI

InChI 1.03InChI=1S/C30H32N4O5/c1-39-27-12-11-21(22-9-5-6-10-23(22)27)18-33-14-13-26-24(19-33)29(32-34(26)15-16-35)30(38)31-25(17-28(36)37)20-7-3-2-4-8-20/h2-12,25,35H,13-19H2,1H3,(H,31,38)(H,36,37)/t25-/m1/s1

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InChIKey

InChI 1.03FEINFPMXJVPOSJ-RUZDIDTESA-N

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PDB entries

Showing all 1 items

PDB-5oml:
Crystal structure of Trypanosoma Brucei PEX14 N-terminal domain in complex with small molecules to investigate the water envelope

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