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- ChemComp-CW9: 8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N},~{N}-bis(2-methoxyethyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: CW9
NameName: 8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N},~{N}-bis(2-methoxyethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine

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Chemical information

Composition
Formula: C21H28BrN5O4 / Number of atoms: 59 / Formula weight: 494.382 / Formal charge: 0
Others

6k3p
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CW9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6K3P
History
Create componentMay 22, 2019
Initial releaseSep 13, 2023
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COCCN(CCOC)c1nc(C)nc2n1nc(C)c2c3c(OC)cc(Br)cc3OC
OpenEye OEToolkits 2.0.7Cc1c(c2nc(nc(n2n1)N(CCOC)CCOC)C)c3c(cc(cc3OC)Br)OC

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SMILES CANONICAL

CACTVS 3.385COCCN(CCOC)c1nc(C)nc2n1nc(C)c2c3c(OC)cc(Br)cc3OC
OpenEye OEToolkits 2.0.7Cc1c(c2nc(nc(n2n1)N(CCOC)CCOC)C)c3c(cc(cc3OC)Br)OC

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InChI

InChI 1.03InChI=1S/C21H28BrN5O4/c1-13-18(19-16(30-5)11-15(22)12-17(19)31-6)20-23-14(2)24-21(27(20)25-13)26(7-9-28-3)8-10-29-4/h11-12H,7-10H2,1-6H3

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InChIKey

InChI 1.03HRAPPNKLKGTORN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8gtg:
Corticotropin-releasing hormone receptor 1(CRF1R) bound with BMK-I-152 by XFEL

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