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- ChemComp-HMX: 3-azanyl-5-(azepan-1-yl)-N-[bis(azanyl)methylidene]-6-chloranyl-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: HMX
NameName: 3-azanyl-5-(azepan-1-yl)-N-[bis(azanyl)methylidene]-6-chloranyl-pyrazine-2-carboxamide
Synonyms: HMA

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Chemical information

Composition
Formula: C12H18ClN7O / Number of atoms: 39 / Formula weight: 311.771 / Formal charge: 0
Others

5za7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HMX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZA7
History
Create componentFeb 15, 2018
Initial releaseDec 19, 2018
Modify synonymsJun 5, 2020
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

CACTVS 3.385NC(N)=NC(=O)c1nc(Cl)c(nc1N)N2CCCCCC2
OpenEye OEToolkits 2.0.6C1CCCN(CC1)c2c(nc(c(n2)N)C(=O)N=C(N)N)Cl

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SMILES CANONICAL

CACTVS 3.385NC(N)=NC(=O)c1nc(Cl)c(nc1N)N2CCCCCC2
OpenEye OEToolkits 2.0.6C1CCCN(CC1)c2c(nc(c(n2)N)C(=O)N=C(N)N)Cl

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InChI

InChI 1.03InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)

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InChIKey

InChI 1.03RQQJJXVETXFINY-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-5za7:
uPA-HMA

PDB-6jyp:
Crystal structure of uPA_H99Y in complex with 3-azanyl-5-(azepan-1-yl)-N-[bis(azanyl)methylidene]-6-chloranyl-pyrazine-2-carboxamide

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