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- ChemComp-W2T: (3Z)-3-{[4-(2-chloroacetamido)-3,5-dimethyl-1H-pyrrol-2-yl]methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: W2T
NameName: (3Z)-3-{[4-(2-chloroacetamido)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene}-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide

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Chemical information

Composition
Formula: C26H24ClFN4O3 / Number of atoms: 59 / Formula weight: 494.945 / Formal charge: 0
Others

8uap

Type: non-polymer / PDB classification: HETAIN / Three letter code: W2T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8UAP
History
Create componentSep 22, 2023
Initial releaseDec 13, 2023
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 12.01Fc1ccc(cc1)C(C)NC(=O)c1cc\2c(cc1)NC(=O)C/2=C/c1[NH]c(C)c(NC(=O)CCl)c1C
CACTVS 3.385C[CH](NC(=O)c1ccc2NC(=O)C(=Cc3[nH]c(C)c(NC(=O)CCl)c3C)c2c1)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7Cc1c([nH]c(c1NC(=O)CCl)C)C=C2c3cc(ccc3NC2=O)C(=O)NC(C)c4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H](NC(=O)c1ccc2NC(=O)C(=C\c3[nH]c(C)c(NC(=O)CCl)c3C)/c2c1)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7Cc1c([nH]c(c1NC(=O)CCl)C)/C=C\2/c3cc(ccc3NC2=O)C(=O)N[C@H](C)c4ccc(cc4)F

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InChI

InChI 1.06InChI=1S/C26H24ClFN4O3/c1-13-22(29-15(3)24(13)32-23(33)12-27)11-20-19-10-17(6-9-21(19)31-26(20)35)25(34)30-14(2)16-4-7-18(28)8-5-16/h4-11,14,29H,12H2,1-3H3,(H,30,34)(H,31,35)(H,32,33)/b20-11-/t14-/m1/s1

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InChIKey

InChI 1.06IDWBLFLYQVHAFH-LPKQHDGYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3Z)-3-{[4-(2-chloroacetamido)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene}-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
OpenEye OEToolkits 2.0.7(3~{Z})-3-[[4-(2-chloranylethanoylamino)-3,5-dimethyl-1~{H}-pyrrol-2-yl]methylidene]-~{N}-[(1~{R})-1-(4-fluorophenyl)ethyl]-2-oxidanylidene-1~{H}-indole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-8uap:
Crystal Structure of Human G Protein-Coupled Receptor Kinase 5 D311N in Complex with CCG273441

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