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- ChemComp-8KC: (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8KC
NameName: (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid

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Chemical information

Composition
Formula: C27H33N3O5 / Number of atoms: 68 / Formula weight: 479.568 / Formal charge: 0
Others

7q24

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8KC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Q24
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 3.385CCCC[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O
OpenEye OEToolkits 2.0.7CCCCC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O)NC(CCc3ccccc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O
OpenEye OEToolkits 2.0.7CCCC[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)N[C@@H](CCc3ccccc3)C(=O)O

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InChI

InChI 1.06InChI=1S/C27H33N3O5/c1-2-3-12-22(29-23(26(32)33)15-14-18-9-5-4-6-10-18)25(31)30-24(27(34)35)16-19-17-28-21-13-8-7-11-20(19)21/h4-11,13,17,22-24,28-29H,2-3,12,14-16H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t22-,23-,24-/m0/s1

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InChIKey

InChI 1.06YWBHCYRCVYEOPE-HJOGWXRNSA-N

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PDB entries

Showing all 2 items

PDB-7q24:
Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD011

PDB-7q27:
Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with dual ACE/NEP inhibitor AD011

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