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- ChemComp-LTJ: 4-[(3S)-3-{[(2E)-but-2-enoyl]amino}piperidin-1-yl]-5-fluoro-2,3-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: LTJ
NameName: 4-[(3S)-3-{[(2E)-but-2-enoyl]amino}piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide

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Chemical information

Composition
Formula: C20H25FN4O2 / Number of atoms: 52 / Formula weight: 372.437 / Formal charge: 0
Others

6o8i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LTJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O8I
History
Create componentMar 13, 2019
Modify formulaMar 13, 2019
Initial releaseApr 3, 2019
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 12.01C3(CCCN(c1c2c(c(cc1F)C(=O)N)nc(C)c2C)C3)NC(C=[C@H]C)=O
CACTVS 3.385CC=CC(=O)N[CH]1CCCN(C1)c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23
OpenEye OEToolkits 2.0.7CC=CC(=O)NC1CCCN(C1)c2c(cc(c3c2c(c([nH]3)C)C)C(=O)N)F

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SMILES CANONICAL

CACTVS 3.385C/C=C/C(=O)N[C@H]1CCCN(C1)c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23
OpenEye OEToolkits 2.0.7C/C=C/C(=O)N[C@H]1CCCN(C1)c2c(cc(c3c2c(c([nH]3)C)C)C(=O)N)F

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InChI

InChI 1.03InChI=1S/C20H25FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h4,6,9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/b6-4+/t13-/m0/s1

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InChIKey

InChI 1.03BCSXUDNOTSZTNK-BPJJOFIESA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(3S)-3-{[(2E)-but-2-enoyl]amino}piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
OpenEye OEToolkits 2.0.74-[(3~{S})-3-[[(~{E})-but-2-enoyl]amino]piperidin-1-yl]-5-fluoranyl-2,3-dimethyl-1~{H}-indole-7-carboxamide

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PDB entries

Showing all 2 items

PDB-6o8i:
BTK In Complex With Inhibitor

PDB-8x2a:
The Crystal Structure of BMX from Biortus.

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