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- ChemComp-V5E: 5-Bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmet... -

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Basic information

EntryDatabase: PDB chemical components / ID: V5E
NameName: 5-Bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
Synonyms: 5-bromanyl-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine; 57593528

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Chemical information

Composition
Formula: C20H24BrN7O / Number of atoms: 53 / Formula weight: 458.355 / Formal charge: 0
Others

7o94
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: V5E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7O94
History
Create componentApr 15, 2021
Initial releaseApr 28, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Brc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1NCCc4[nH]cnc4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Nc2ncc(c(n2)NCCc3cnc[nH]3)Br)CN4CCOCC4

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SMILES CANONICAL

CACTVS 3.385Brc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1NCCc4[nH]cnc4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Nc2ncc(c(n2)NCCc3cnc[nH]3)Br)CN4CCOCC4

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InChI

InChI 1.03InChI=1S/C20H24BrN7O/c21-18-12-24-20(27-19(18)23-5-4-17-11-22-14-25-17)26-16-3-1-2-15(10-16)13-28-6-8-29-9-7-28/h1-3,10-12,14H,4-9,13H2,(H,22,25)(H2,23,24,26,27)

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InChIKey

InChI 1.03IOYFYUOBKSQTFF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7p1l:
The MARK3 Kinase Domain Bound To AA-CS-1-008

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