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- ChemComp-H9B: (2~{S})-~{N}-[(1~{R},2~{R})-1-(aminomethyl)-2-[4-[4-(trifluoromet... -

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Basic information

EntryDatabase: PDB chemical components / ID: H9B
NameName: (2~{S})-~{N}-[(1~{R},2~{R})-1-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-2-azanyl-butanamide

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Chemical information

Composition
Formula: C21H24F3N3O / Number of atoms: 52 / Formula weight: 391.43 / Formal charge: 0
Others

6ic6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H9B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IC6
History
Create componentDec 3, 2018
Initial releaseApr 24, 2019
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

CACTVS 3.385CC[CH](N)C(=O)N[C]1(CN)C[CH]1c2ccc(cc2)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 2.0.6CCC(C(=O)NC1(CC1c2ccc(cc2)c3ccc(cc3)C(F)(F)F)CN)N

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SMILES CANONICAL

CACTVS 3.385CC[C@H](N)C(=O)N[C@]1(CN)C[C@@H]1c2ccc(cc2)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 2.0.6CC[C@@H](C(=O)N[C@@]1(C[C@@H]1c2ccc(cc2)c3ccc(cc3)C(F)(F)F)CN)N

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InChI

InChI 1.03InChI=1S/C21H24F3N3O/c1-2-18(26)19(28)27-20(12-25)11-17(20)15-5-3-13(4-6-15)14-7-9-16(10-8-14)21(22,23)24/h3-10,17-18H,2,11-12,25-26H2,1H3,(H,27,28)/t17-,18+,20+/m1/s1

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InChIKey

InChI 1.03HMCDKUBGFVFWGK-HBFSDRIKSA-N

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PDB entries

Showing all 1 items

PDB-6ic6:
Human cathepsin-C in complex with cyclopropyl peptidyl nitrile inhibitor 1

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