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- ChemComp-P7C: 1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan... -

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Basic information

EntryDatabase: PDB chemical components / ID: P7C
NameName: 1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea

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Chemical information

Composition
Formula: C25H33Cl2N5O3S / Number of atoms: 69 / Formula weight: 554.532 / Formal charge: 0
Others

3p7c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P7C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3P7C
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)N(CCN(C)C)CC1)C(C)(C)C)Nc3cccc(Cl)c3Cl
CACTVS 3.370CN(C)CCN1CCN(CCC1=O)C(=O)c2cc(sc2NC(=O)Nc3cccc(Cl)c3Cl)C(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)(C)c1cc(c(s1)NC(=O)Nc2cccc(c2Cl)Cl)C(=O)N3CCC(=O)N(CC3)CCN(C)C

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SMILES CANONICAL

CACTVS 3.370CN(C)CCN1CCN(CCC1=O)C(=O)c2cc(sc2NC(=O)Nc3cccc(Cl)c3Cl)C(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)(C)c1cc(c(s1)NC(=O)Nc2cccc(c2Cl)Cl)C(=O)N3CCC(=O)N(CC3)CCN(C)C

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InChI

InChI 1.03InChI=1S/C25H33Cl2N5O3S/c1-25(2,3)19-15-16(22(36-19)29-24(35)28-18-8-6-7-17(26)21(18)27)23(34)32-10-9-20(33)31(13-14-32)12-11-30(4)5/h6-8,15H,9-14H2,1-5H3,(H2,28,29,35)

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InChIKey

InChI 1.03SIUIQMQVKUUQQF-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3p7c:
p38 inhibitor-bound

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