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- ChemComp-Y2D: 1-[(3R,4R)-3-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]-4-{[4-(trif... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y2D
NameName: 1-[(3R,4R)-3-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]-4-{[4-(trifluoromethyl)phenyl]methoxy}pyrrolidin-1-yl]prop-2-en-1-one
Synonyms: 1-[(3~{R},4~{R})-3-(4-pyridin-3-yl-1,2,3-triazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

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Chemical information

Composition
Formula: C22H20F3N5O2 / Number of atoms: 52 / Formula weight: 443.422 / Formal charge: 0
Others

7li5

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y2D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LI5
History
Create componentJan 28, 2021
Modify synonymsJan 29, 2021
Initial releaseFeb 2, 2022
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01c1cc(C(F)(F)F)ccc1COC2C(CN(C2)C(\C=C)=O)n3cc(nn3)c4cccnc4
CACTVS 3.385FC(F)(F)c1ccc(CO[CH]2CN(C[CH]2n3cc(nn3)c4cccnc4)C(=O)C=C)cc1
OpenEye OEToolkits 2.0.7C=CC(=O)N1CC(C(C1)OCc2ccc(cc2)C(F)(F)F)n3cc(nn3)c4cccnc4

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1ccc(CO[C@@H]2CN(C[C@H]2n3cc(nn3)c4cccnc4)C(=O)C=C)cc1
OpenEye OEToolkits 2.0.7C=CC(=O)N1C[C@H]([C@@H](C1)OCc2ccc(cc2)C(F)(F)F)n3cc(nn3)c4cccnc4

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InChI

InChI 1.03InChI=1S/C22H20F3N5O2/c1-2-21(31)29-12-19(30-11-18(27-28-30)16-4-3-9-26-10-16)20(13-29)32-14-15-5-7-17(8-6-15)22(23,24)25/h2-11,19-20H,1,12-14H2/t19-,20-/m1/s1

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InChIKey

InChI 1.03AZGCPBIUNCLWPF-WOJBJXKFSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(3R,4R)-3-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]-4-{[4-(trifluoromethyl)phenyl]methoxy}pyrrolidin-1-yl]prop-2-en-1-one
OpenEye OEToolkits 2.0.71-[(3~{R},4~{R})-3-(4-pyridin-3-yl-1,2,3-triazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

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PDB entries

Showing all 1 items

PDB-7li5:
Crystal Structure Analysis of human TEAD1

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