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- ChemComp-97Y: N-{4-[(R)-(3,3-dimethylcyclobutyl)({6-[4-(trifluoromethyl)-1H-imi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 97Y
NameName: N-{4-[(R)-(3,3-dimethylcyclobutyl)({6-[4-(trifluoromethyl)-1H-imidazol-1-yl]pyridin-3-yl}amino)methyl]benzene-1-carbonyl}-beta-alanine

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Chemical information

Composition
Formula: C26H28F3N5O3 / Number of atoms: 65 / Formula weight: 515.527 / Formal charge: 0
Others

5vew

Type: non-polymer / PDB classification: HETAIN / Three letter code: 97Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VEW
History
Create componentApr 6, 2017
Initial releaseMay 24, 2017
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 12.01C(Nc1cnc(cc1)n2cc(C(F)(F)F)nc2)(C3CC(C)(C)C3)c4ccc(cc4)C(=O)NCCC(O)=O
CACTVS 3.385CC1(C)CC(C1)[CH](Nc2ccc(nc2)n3cnc(c3)C(F)(F)F)c4ccc(cc4)C(=O)NCCC(O)=O
OpenEye OEToolkits 2.0.6CC1(CC(C1)C(c2ccc(cc2)C(=O)NCCC(=O)O)Nc3ccc(nc3)n4cc(nc4)C(F)(F)F)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)CC(C1)[C@@H](Nc2ccc(nc2)n3cnc(c3)C(F)(F)F)c4ccc(cc4)C(=O)NCCC(O)=O
OpenEye OEToolkits 2.0.6CC1(CC(C1)[C@H](c2ccc(cc2)C(=O)NCCC(=O)O)Nc3ccc(nc3)n4cc(nc4)C(F)(F)F)C

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InChI

InChI 1.03InChI=1S/C26H28F3N5O3/c1-25(2)11-18(12-25)23(16-3-5-17(6-4-16)24(37)30-10-9-22(35)36)33-19-7-8-21(31-13-19)34-14-20(32-15-34)26(27,28)29/h3-8,13-15,18,23,33H,9-12H2,1-2H3,(H,30,37)(H,35,36)/t23-/m0/s1

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InChIKey

InChI 1.03MYZIDYJMNWEJMC-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(R)-(3,3-dimethylcyclobutyl)({6-[4-(trifluoromethyl)-1H-imidazol-1-yl]pyridin-3-yl}amino)methyl]benzene-1-carbonyl}-beta-alanine
OpenEye OEToolkits 2.0.63-[[4-[(~{R})-(3,3-dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)imidazol-1-yl]pyridin-3-yl]amino]methyl]phenyl]carbonylamino]propanoic acid

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PDB entries

Showing all 5 items

PDB-5vew:
Structure of the human GLP-1 receptor complex with PF-06372222

PDB-6kjv:
Structure of thermal-stabilised(M9) human GLP-1 receptor transmembrane domain

PDB-6kk1:
Structure of thermal-stabilised(M8) human GLP-1 receptor transmembrane domain

PDB-6kk7:
Structure of thermal-stabilised(M6) human GLP-1 receptor transmembrane domain

PDB-6ln2:
Crystal structure of full length human GLP1 receptor in complex with Fab fragment (Fab7F38)

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