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- ChemComp-HMD: 4-(5-AMINO-4-OXO-4H-PYRAZOL-3-YL)-2-BROMO-4,5,6,7-TETRAHYDRO-3AH-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HMD
NameName: 4-(5-amino-4-oxo-4H-pyrazol-3-yl)-2-bromo-4,5,6,7-tetrahydro-3ah-pyrrolo[2,3-C]azepin-8-one
Synonyms: HYMENIALDISINE

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Chemical information

Composition
Formula: C11H10BrN5O2 / Number of atoms: 29 / Formula weight: 324.133 / Formal charge: 0
Others

1dm2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HMD / Model coordinates PDB-ID: 1DM2
History
Create componentDec 16, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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=C1N=C(N=C1C3CCNC(=O)C2=NC(Br)=CC23)N
CACTVS 3.341NC1=NC(=O)C(=N1)[CH]2CCNC(=O)C3=NC(=C[CH]23)Br
OpenEye OEToolkits 1.5.0C1CNC(=O)C2=NC(=CC2C1C3=NC(=NC3=O)N)Br

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SMILES CANONICAL

CACTVS 3.341NC1=NC(=O)C(=N1)[C@H]2CCNC(=O)C3=NC(=C[C@@H]23)Br
OpenEye OEToolkits 1.5.0C1CNC(=O)C2=NC(=CC2C1C3=NC(=NC3=O)N)Br

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InChI

InChI 1.03InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3-5H,1-2H2,(H,14,18)(H2,13,17,19)/t4-,5-/m0/s1

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InChIKey

InChI 1.03QPCBNXNDVYOBIP-WHFBIAKZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3aR,4S)-4-(2-amino-4-oxo-4H-imidazol-5-yl)-2-bromo-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(3aH)-one
OpenEye OEToolkits 1.5.04-(2-amino-5-oxo-imidazol-4-yl)-2-bromo-4,5,6,7-tetrahydro-3aH-pyrrolo[2,3-c]azepin-8-one

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PDB entries

Showing all 2 items

PDB-1dm2:
HUMAN CYCLIN-DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR HYMENIALDISINE

PDB-2pmo:
Crystal structure of PfPK7 in complex with hymenialdisine

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