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- ChemComp-X93: TRANDOLAPRILAT -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: X93
NameName: trandolaprilat

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BIRD information

TypePeptide-like / Enzyme inhibitor
Details
  • Angiotensin converting enzyme (ACE) inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C22H30N2O5 / Number of atoms: 59 / Formula weight: 402.484 / Formal charge: 0
Others

2x93

CLT

ALA

Q42

Type: non-polymer / PDB classification: HETAIN / Three letter code: X93 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X93 / Subcomponent: CLT, ALA, Q42
History
Create componentMar 14, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify subcomponent listNov 24, 2015
External linksUniChem / ChemSpider / ChEBI / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / HMDB / Metabolights / 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

ACDLabs 10.04O=C(O)C(NC(C(=O)N1C(C(=O)O)CC2CCCCC12)C)CCc3ccccc3
CACTVS 3.385C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N2[CH]3CCCC[CH]3C[CH]2C(O)=O
OpenEye OEToolkits 1.7.6CC(C(=O)N1C2CCCCC2CC1C(=O)O)NC(CCc3ccccc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(O)=O
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@@H](CCc3ccccc3)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16+,17-,18-,19-/m0/s1

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InChIKey

InChI 1.03AHYHTSYNOHNUSH-HXFGRODQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid (non-preferred name)
OpenEye OEToolkits 1.7.6(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2x93:
Crystal structure of AnCE-trandolaprilat complex

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