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- ChemComp-ESF: (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(5S)-3-methyl-4-oxo-2,5-dihyd... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ESF
NameName: (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide

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Chemical information

Composition
Formula: C19H27N3O4 / Number of atoms: 53 / Formula weight: 361.435 / Formal charge: 0
Others

6lr4

Type: non-polymer / PDB classification: HETAIN / Three letter code: ESF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LR4
History
Create componentJan 21, 2020
Modify nameFeb 14, 2020
Initial releaseJan 27, 2021
External linksUniChem / ChemSpider / BindingDB / 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 3.385CC(C)[CH](O)C(=O)N[CH](C)C(=O)N[CH]1C(=O)N(C)CCc2ccccc12
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)NC(C)C(=O)NC1c2ccccc2CCN(C1=O)C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc12
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)NC1c2ccccc2CCN(C1=O)C)NC(=O)[C@H](C(C)C)O

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InChI

InChI 1.03InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1

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InChIKey

InChI 1.03PKXWXXPNHIWQHW-RCBQFDQVSA-N

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PDB entries

Showing all 1 items

PDB-6lr4:
Molecular basis for inhibition of human gamma-secretase by small molecule

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