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- ChemComp-YDJ: 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carb... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: YDJ
NameName: 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide

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Chemical information

Composition
Formula: C17H19FN4O2S / Number of atoms: 44 / Formula weight: 362.422 / Formal charge: 0
Others

2ydj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YDJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YDJ
History
Create componentMar 22, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify nameMar 15, 2013
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01O=C(c1sc(cc1NC(=O)N)c2cccc(F)c2)NC3CCCNC3
CACTVS 3.370NC(=O)Nc1cc(sc1C(=O)N[CH]2CCCNC2)c3cccc(F)c3
OpenEye OEToolkits 1.7.0c1cc(cc(c1)F)c2cc(c(s2)C(=O)NC3CCCNC3)NC(=O)N

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SMILES CANONICAL

CACTVS 3.370NC(=O)Nc1cc(sc1C(=O)N[C@H]2CCCNC2)c3cccc(F)c3
OpenEye OEToolkits 1.7.0c1cc(cc(c1)F)c2cc(c(s2)C(=O)N[C@H]3CCCNC3)NC(=O)N

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InChI

InChI 1.03InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1

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InChIKey

InChI 1.03IAYGCINLNONXHY-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(carbamoylamino)-5-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
OpenEye OEToolkits 1.7.03-(aminocarbonylamino)-5-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide

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PDB entries

Showing all 4 items

PDB-2ydj:
Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas

PDB-4w9w:
Crystal Structure of BMP-2-inducible kinase in complex with small molecule AZD-7762

PDB-5wil:
JAK2 Pseudokinase in complex with AZD7762

PDB-7cqe:
Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with AZD-7762

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