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- ChemComp-KS8: fosinoprilat -

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Basic information

EntryDatabase: PDB chemical components / ID: KS8
NameName: fosinoprilat
Commentinhibitor*YM

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Chemical information

Composition
Formula: C23H34NO5P / Number of atoms: 64 / Formula weight: 435.494 / Formal charge: 0
Others

6s1z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KS8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S1Z
History
Create componentJun 19, 2019
Initial releaseNov 13, 2019
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 3.385OC(=O)[CH]1C[CH](CN1C(=O)C[P](O)(=O)CCCCc2ccccc2)C3CCCCC3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCCP(=O)(CC(=O)N2CC(CC2C(=O)O)C3CCCCC3)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H]1C[C@H](CN1C(=O)C[P](O)(=O)CCCCc2ccccc2)C3CCCCC3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCCP(=O)(CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3)O

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InChI

InChI 1.03InChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1

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InChIKey

InChI 1.03WOIWWYDXDVSWAZ-RTWAWAEBSA-N

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PDB entries

Showing all 3 items

PDB-6s1z:
Crystal structure of Anopheles gambiae AnoACE2 in complex with fosinoprilat

PDB-7z6z:
Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with fosinoprilat

PDB-7z70:
Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with fosinoprilat

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