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- ChemComp-TR0: (4R)-N-(BIPHENYL-4-YLMETHYL)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)... -

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Basic information

EntryDatabase: PDB chemical components / ID: TR0
NameName: (4R)-N-(biphenyl-4-ylmethyl)-4-hydroxy-1-[(3-methylisoxazol-5-yl)acetyl]-L-prolinamide

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Chemical information

Composition
Formula: C24H25N3O4 / Number of atoms: 56 / Formula weight: 419.473 / Formal charge: 0
Others

3ztc

Type: non-polymer / PDB classification: HETAIN / Three letter code: TR0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZTC
History
Create componentJul 6, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(N3C(C(=O)NCc2ccc(c1ccccc1)cc2)CC(O)C3)Cc4onc(c4)C
CACTVS 3.385Cc1cc(CC(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)c4ccccc4)on1
OpenEye OEToolkits 1.9.2Cc1cc(on1)CC(=O)N2CC(CC2C(=O)NCc3ccc(cc3)c4ccccc4)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4ccccc4)on1
OpenEye OEToolkits 1.9.2Cc1cc(on1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)c4ccccc4)O

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InChI

InChI 1.03InChI=1S/C24H25N3O4/c1-16-11-21(31-26-16)13-23(29)27-15-20(28)12-22(27)24(30)25-14-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-11,20,22,28H,12-15H2,1H3,(H,25,30)/t20-,22+/m1/s1

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InChIKey

InChI 1.03NRELVQVYPBFBDC-IRLDBZIGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-N-(biphenyl-4-ylmethyl)-4-hydroxy-1-[(3-methyl-1,2-oxazol-5-yl)acetyl]-L-prolinamide
OpenEye OEToolkits 1.9.2(2S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoyl]-4-oxidanyl-N-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3ztc:
pVHL54-213-EloB-EloC complex _ (2S,4R)-N-((1,1'-biphenyl)-4-ylmethyl)- 4-hydroxy-1-(2-(3-methylisoxazol-5-yl)acetyl)pyrrolidine-2- carboxamide

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