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- ChemComp-W19: 4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydrox... -

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Basic information

EntryDatabase: PDB chemical components / ID: W19
NameName: 4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

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Chemical information

Composition
Formula: C25H22ClN5O3S / Number of atoms: 57 / Formula weight: 507.992 / Formal charge: 0
Others

3w33

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: W19 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W33
History
Create componentDec 19, 2012
Initial releaseMar 6, 2013
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / 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(NCCO)C5=Cc1c(ncnc1Nc4ccc(Oc2cccc3sccc23)c(Cl)c4)NCC5
CACTVS 3.370OCCNC(=O)C1=Cc2c(NCC1)ncnc2Nc3ccc(Oc4cccc5sccc45)c(Cl)c3
OpenEye OEToolkits 1.7.6c1cc(c2ccsc2c1)Oc3ccc(cc3Cl)Nc4c5c(ncn4)NCCC(=C5)C(=O)NCCO

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SMILES CANONICAL

CACTVS 3.370OCCNC(=O)C1=Cc2c(NCC1)ncnc2Nc3ccc(Oc4cccc5sccc45)c(Cl)c3
OpenEye OEToolkits 1.7.6c1cc(c2ccsc2c1)Oc3ccc(cc3Cl)Nc4c5c(ncn4)NCCC(=C5)C(=O)NCCO

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InChI

InChI 1.03InChI=1S/C25H22ClN5O3S/c26-19-13-16(4-5-21(19)34-20-2-1-3-22-17(20)7-11-35-22)31-24-18-12-15(25(33)28-9-10-32)6-8-27-23(18)29-14-30-24/h1-5,7,11-14,32H,6,8-10H2,(H,28,33)(H2,27,29,30,31)

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InChIKey

InChI 1.03QHUDPFOODLMGQO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
OpenEye OEToolkits 1.7.64-[[4-(1-benzothiophen-4-yloxy)-3-chloranyl-phenyl]amino]-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

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PDB entries

Showing all 1 items

PDB-3w33:
EGFR kinase domain complexed with compound 19b

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