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- ChemComp-DBQ: DEBROMOHYMENIALDISINE -

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Basic information

EntryDatabase: PDB chemical components / ID: DBQ
NameName: debromohymenialdisine

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Chemical information

Composition
Formula: C11H11N5O2 / Number of atoms: 29 / Formula weight: 245.237 / Formal charge: 0
Others

1u4d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DBQ / Model coordinates PDB-ID: 1U4D
History
Create componentAug 4, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=C1C(\N=C(N)N1)=C3\c2ccnc2C(=O)NCC3
CACTVS 3.341NC1=NC(C(=O)N1)=C2CCNC(=O)c3[nH]ccc23
OpenEye OEToolkits 1.5.0c1c[nH]c2c1C(=C3C(=O)NC(=N3)N)CCNC2=O

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SMILES CANONICAL

CACTVS 3.341NC1=N/C(C(=O)N1)=C2/CCNC(=O)c3[nH]ccc23
OpenEye OEToolkits 1.5.0c1c[nH]c2c1/C(=C\3/C(=O)NC(=N3)N)/CCNC2=O

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InChI

InChI 1.03InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6-

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InChIKey

InChI 1.03JYRJOQGKGMHTOO-VURMDHGXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4Z)-4-(2-amino-5-oxo-1,5-dihydro-4H-imidazol-4-ylidene)-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(1H)-one
OpenEye OEToolkits 1.5.0(4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one

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PDB entries

Showing all 4 items

PDB-1u4d:
Structure of the ACK1 Kinase Domain bound to Debromohymenialdisine

PDB-1z57:
Crystal structure of human CLK1 in complex with 10Z-Hymenialdisine

PDB-2c3j:
Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification

PDB-2cn8:
Crystal structure of human Chk2 in complex with debromohymenialdisine

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