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- ChemComp-J4V: (1R,2r,3S,5R,7R)-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifl... -

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Basic information

EntryDatabase: PDB chemical components / ID: J4V
NameName: (1R,2r,3S,5R,7R)-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]tricyclo[3.3.1.1~3,7~]decane-2-carboxamide

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Chemical information

Composition
Formula: C25H25F3N2O3 / Number of atoms: 58 / Formula weight: 458.473 / Formal charge: 0
Others

6ee3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J4V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EE3
History
Create componentAug 13, 2018
Initial releaseDec 26, 2018
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 12.01C1C3CC2CC(CC1C2)C3C(NC(c4ccc(cc4)c5cc(F)c(F)c(F)c5)C(=O)NO)=O
CACTVS 3.385ONC(=O)[CH](NC(=O)C1C2CC3CC(C2)CC1C3)c4ccc(cc4)c5cc(F)c(F)c(F)c5
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)C3C4CC5CC(C4)CC3C5

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SMILES CANONICAL

CACTVS 3.385ONC(=O)[C@H](NC(=O)C1C2CC3CC(C2)CC1C3)c4ccc(cc4)c5cc(F)c(F)c(F)c5
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)C3C4CC5CC(C4)CC3C5

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InChI

InChI 1.03InChI=1S/C25H25F3N2O3/c26-19-10-16(11-20(27)22(19)28)14-1-3-15(4-2-14)23(25(32)30-33)29-24(31)21-17-6-12-5-13(8-17)9-18(21)7-12/h1-4,10-13,17-18,21,23,33H,5-9H2,(H,29,31)(H,30,32)/t12-,13+,17-,18+,21-,23-/m1/s1

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InChIKey

InChI 1.03CETVPXTYHVOGCT-YMWQUUDPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2r,3S,5R,7R)-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]tricyclo[3.3.1.1~3,7~]decane-2-carboxamide
OpenEye OEToolkits 2.0.6~{N}-[(1~{R})-2-(oxidanylamino)-2-oxidanylidene-1-[4-[3,4,5-tris(fluoranyl)phenyl]phenyl]ethyl]adamantane-2-carboxamide

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PDB entries

Showing all 2 items

PDB-6ee3:
X-ray crystal structure of Pf-M1 in complex with inhibitor (6k) and catalytic zinc ion

PDB-6eee:
X-ray crystal structure of Pf-M17 in complex with inhibitor (6k) and regulatory zinc ion

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