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- ChemComp-BQA: N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperid... -

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Basic information

EntryDatabase: PDB chemical components / ID: BQA
NameName: N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carbonyl]-3-cyclopropyl-L-alanine

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Chemical information

Composition
Formula: C26H28BrF3N2O3 / Number of atoms: 63 / Formula weight: 553.411 / Formal charge: 0
Others

6ar4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BQA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AR4
History
Create componentAug 22, 2017
Initial releaseAug 22, 2018
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 12.01N2(Cc1c(C(F)(F)F)cccc1)CCC(CC2)(c3ccc(cc3)Br)C(NC(CC4CC4)C(O)=O)=O
CACTVS 3.385OC(=O)[CH](CC1CC1)NC(=O)C2(CCN(CC2)Cc3ccccc3C(F)(F)F)c4ccc(Br)cc4
OpenEye OEToolkits 2.0.6c1ccc(c(c1)CN2CCC(CC2)(c3ccc(cc3)Br)C(=O)NC(CC4CC4)C(=O)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H](CC1CC1)NC(=O)C2(CCN(CC2)Cc3ccccc3C(F)(F)F)c4ccc(Br)cc4
OpenEye OEToolkits 2.0.6c1ccc(c(c1)CN2CCC(CC2)(c3ccc(cc3)Br)C(=O)N[C@@H](CC4CC4)C(=O)O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C26H28BrF3N2O3/c27-20-9-7-19(8-10-20)25(24(35)31-22(23(33)34)15-17-5-6-17)11-13-32(14-12-25)16-18-3-1-2-4-21(18)26(28,29)30/h1-4,7-10,17,22H,5-6,11-16H2,(H,31,35)(H,33,34)/t22-/m0/s1

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InChIKey

InChI 1.03XTCYTRMSAWHHGP-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carbonyl]-3-cyclopropyl-L-alanine
OpenEye OEToolkits 2.0.6(2~{S})-2-[[4-(4-bromophenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbonylamino]-3-cyclopropyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-6ar4:
Crystal structure of PICK1 in complex with the small molecule inhibitor 1o

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