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- ChemComp-7AS: 4-fluoro-N-{1-[(Z)-iminomethyl]cyclopropyl}-N~2~-{(1S)-2,2,2-trif... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7AS
NameName: 4-fluoro-N-{1-[(Z)-iminomethyl]cyclopropyl}-N~2~-{(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl
Synonyms: covalently linked Odanacatib

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Chemical information

Composition
Formula: C25H29F4N3O3S / Number of atoms: 65 / Formula weight: 527.575 / Formal charge: 0
Others

5tdi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7AS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TDI
History
Create componentSep 26, 2016
Initial releaseJan 25, 2017
Modify synonymsJun 5, 2020
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 12.01c2cc(c1ccc(S(=O)(C)=O)cc1)ccc2C(NC(CC(C)(C)F)C(=O)NC3(CC3)[C@H]=N)C(F)(F)F
CACTVS 3.385CC(C)(F)C[CH](N[CH](c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NC3(CC3)C=N
OpenEye OEToolkits 2.0.6CC(C)(CC(C(=O)NC1(CC1)C=N)NC(c2ccc(cc2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F)F

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SMILES CANONICAL

CACTVS 3.385CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NC3(CC3)C=N
OpenEye OEToolkits 2.0.6[H]/N=C\C1(CC1)NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(cc2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C25H29F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,15,20-21,30-31H,12-14H2,1-3H3,(H,32,33)/b30-15-/t20-,21-/m0/s1

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InChIKey

InChI 1.03ZVRLJSQZXQQABF-OLOBTLGRSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-fluoro-N-{1-[(Z)-iminomethyl]cyclopropyl}-N~2~-{(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl}-L-leucinamide
OpenEye OEToolkits 2.0.6(2~{S})-4-fluoranyl-~{N}-[1-(iminomethyl)cyclopropyl]-4-methyl-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

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PDB entries

Showing all 1 items

PDB-5tdi:
Crystal structure of Cathepsin K with a covalently-linked inhibitor at 1.4 Angstrom resolution.

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