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- ChemComp-R7D: N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: R7D
NameName: N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide

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Chemical information

Composition
Formula: C18H18F3N3O3S / Number of atoms: 46 / Formula weight: 413.414 / Formal charge: 0
Others

6vpl

Type: non-polymer / PDB classification: HETAIN / Three letter code: R7D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VPL
History
Create componentFeb 4, 2020
Modify formulaFeb 4, 2020
Initial releaseAug 5, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01SCC(C(NCc1ncccc1)=O)NC(C(c2ccc(cc2)C(F)(F)F)O)=O
CACTVS 3.385O[CH](C(=O)N[CH](CS)C(=O)NCc1ccccn1)c2ccc(cc2)C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccnc(c1)CNC(=O)C(CS)NC(=O)C(c2ccc(cc2)C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H](C(=O)N[C@@H](CS)C(=O)NCc1ccccn1)c2ccc(cc2)C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccnc(c1)CNC(=O)[C@H](CS)NC(=O)[C@@H](c2ccc(cc2)C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C18H18F3N3O3S/c19-18(20,21)12-6-4-11(5-7-12)15(25)17(27)24-14(10-28)16(26)23-9-13-3-1-2-8-22-13/h1-8,14-15,25,28H,9-10H2,(H,23,26)(H,24,27)/t14-,15+/m0/s1

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InChIKey

InChI 1.03MMSMEDXVHMERGZ-LSDHHAIUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide
OpenEye OEToolkits 2.0.7(2~{R})-2-[[(2~{R})-2-oxidanyl-2-[4-(trifluoromethyl)phenyl]ethanoyl]amino]-~{N}-(pyridin-2-ylmethyl)-3-sulfanyl-propanamide

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PDB entries

Showing all 1 items

PDB-6vpl:
TPX2 residues 7-20 fused to Aurora A residues 116-389 with C290 disulfide bonded to compound 7-80, and in complex with AMP-PNP

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