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- ChemComp-P7B: 1-{5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]thiophen-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: P7B
NameName: 1-{5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea

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Chemical information

Composition
Formula: C25H28N4O3S / Number of atoms: 61 / Formula weight: 464.58 / Formal charge: 0
Others

3p7b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P7B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3P7B
History
Create componentOct 13, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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(Nc2sc(cc2C(=O)N1CCC(=O)NCC1)C(C)(C)C)Nc4c3ccccc3ccc4
CACTVS 3.370CC(C)(C)c1sc(NC(=O)Nc2cccc3ccccc23)c(c1)C(=O)N4CCNC(=O)CC4
OpenEye OEToolkits 1.7.0CC(C)(C)c1cc(c(s1)NC(=O)Nc2cccc3c2cccc3)C(=O)N4CCC(=O)NCC4

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)c1sc(NC(=O)Nc2cccc3ccccc23)c(c1)C(=O)N4CCNC(=O)CC4
OpenEye OEToolkits 1.7.0CC(C)(C)c1cc(c(s1)NC(=O)Nc2cccc3c2cccc3)C(=O)N4CCC(=O)NCC4

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InChI

InChI 1.03InChI=1S/C25H28N4O3S/c1-25(2,3)20-15-18(23(31)29-13-11-21(30)26-12-14-29)22(33-20)28-24(32)27-19-10-6-8-16-7-4-5-9-17(16)19/h4-10,15H,11-14H2,1-3H3,(H,26,30)(H2,27,28,32)

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InChIKey

InChI 1.03SNHWMEWYAPKRQL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea
OpenEye OEToolkits 1.7.01-[5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]thiophen-2-yl]-3-naphthalen-1-yl-urea

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PDB entries

Showing all 1 items

PDB-3p7b:
p38 inhibitor-bound

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