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- ChemComp-8JV: (2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8JV
NameName: (2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid

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Chemical information

Composition
Formula: C24H28N2O5 / Number of atoms: 59 / Formula weight: 424.49 / Formal charge: 0
Others

7q29

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8JV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Q29
History
Create componentOct 25, 2021
Initial releaseFeb 16, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 3.385Cc1ccc(cc1)[CH]2CC[CH](N2C(=O)CN[CH](CCc3ccccc3)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C2CCC(N2C(=O)CNC(CCc3ccccc3)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1)[C@H]2CC[C@H](N2C(=O)CN[C@@H](CCc3ccccc3)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)[C@H]2CC[C@H](N2C(=O)CN[C@@H](CCc3ccccc3)C(=O)O)C(=O)O

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InChI

InChI 1.06InChI=1S/C24H28N2O5/c1-16-7-10-18(11-8-16)20-13-14-21(24(30)31)26(20)22(27)15-25-19(23(28)29)12-9-17-5-3-2-4-6-17/h2-8,10-11,19-21,25H,9,12-15H2,1H3,(H,28,29)(H,30,31)/t19-,20+,21-/m0/s1

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InChIKey

InChI 1.06WVLQTFUZRYRSBE-HBMCJLEFSA-N

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PDB entries

Showing all 2 items

PDB-7q26:
Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD013

PDB-7q29:
Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with dual ACE/NEP inhibitor AD013

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