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- ChemComp-N9Q: 4-[[(2~{R})-1-[4-(3-chlorophenyl)phenyl]-4-oxidanyl-4-oxidanylide... -

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Basic information

EntryDatabase: PDB chemical components / ID: N9Q
NameName: 4-[[(2~{R})-1-[4-(3-chlorophenyl)phenyl]-4-oxidanyl-4-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid

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Chemical information

Composition
Formula: C20H20ClNO5 / Number of atoms: 47 / Formula weight: 389.83 / Formal charge: 0
Others

6thp

Type: non-polymer / PDB classification: HETAIN / Three letter code: N9Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6THP
History
Create componentNov 21, 2019
Initial releaseFeb 12, 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 3.385OC(=O)CCC(=O)N[CH](CC(O)=O)Cc1ccc(cc1)c2cccc(Cl)c2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)c2ccc(cc2)CC(CC(=O)O)NC(=O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCC(=O)N[C@@H](CC(O)=O)Cc1ccc(cc1)c2cccc(Cl)c2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)c2ccc(cc2)C[C@H](CC(=O)O)NC(=O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C20H20ClNO5/c21-16-3-1-2-15(11-16)14-6-4-13(5-7-14)10-17(12-20(26)27)22-18(23)8-9-19(24)25/h1-7,11,17H,8-10,12H2,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1

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InChIKey

InChI 1.03ZBGYPMPWJWNWEA-QGZVFWFLSA-N

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PDB entries

Showing all 1 items

PDB-6thp:
Neprilysin in complex with the inhibitor (R)-4-(1-carboxy-3-(3'-chlorobiphenyl-4-yl)propan-2-ylamino)-4-oxobutanoic acid

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