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- ChemComp-ZTD: METHYL 4-[({(4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PR... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZTD
NameName: methyl 4-[({(4R)-4-hydroxy-1-[(3-methylisoxazol-5-yl)acetyl]-L-prolyl}amino)methyl]benzoate

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Chemical information

Composition
Formula: C20H23N3O6 / Number of atoms: 52 / Formula weight: 401.413 / Formal charge: 0
Others

3ztd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZTD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZTD
History
Create componentJul 7, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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 12.01O=C(N2C(C(=O)NCc1ccc(C(=O)OC)cc1)CC(O)C2)Cc3onc(c3)C
CACTVS 3.385COC(=O)c1ccc(CNC(=O)[CH]2C[CH](O)CN2C(=O)Cc3onc(C)c3)cc1
OpenEye OEToolkits 1.9.2Cc1cc(on1)CC(=O)N2CC(CC2C(=O)NCc3ccc(cc3)C(=O)OC)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc3onc(C)c3)cc1
OpenEye OEToolkits 1.9.2Cc1cc(on1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)C(=O)OC)O

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InChI

InChI 1.03InChI=1S/C20H23N3O6/c1-12-7-16(29-22-12)9-18(25)23-11-15(24)8-17(23)19(26)21-10-13-3-5-14(6-4-13)20(27)28-2/h3-7,15,17,24H,8-11H2,1-2H3,(H,21,26)/t15-,17+/m1/s1

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InChIKey

InChI 1.03HMFSOBWOOWBCBL-WBVHZDCISA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 4-[({(4R)-4-hydroxy-1-[(3-methyl-1,2-oxazol-5-yl)acetyl]-L-prolyl}amino)methyl]benzoate
OpenEye OEToolkits 1.9.2methyl 4-[[[(2S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]methyl]benzoate

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PDB entries

Showing all 1 items

PDB-3ztd:
pVHL54-213-EloB-EloC complex _ methyl 4-(((2S,4R)-4-hydroxy-1-(2-(3- methylisoxazol-5-yl)acetyl)pyrrolidine-2-carboxamido)methyl)benzoate

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