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- ChemComp-IYH: 6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: IYH
NameName: 6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxylic acid

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Chemical information

Composition
Formula: C12H11N5O2 / Number of atoms: 30 / Formula weight: 257.248 / Formal charge: 0
Others

5sgq

Type: non-polymer / PDB classification: HETAIN / Three letter code: IYH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SGQ
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
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 12.01O=C(O)c1nc(cnc1Nc1cncnc1)C1CC1
CACTVS 3.385OC(=O)c1nc(cnc1Nc2cncnc2)C3CC3
OpenEye OEToolkits 2.0.7c1c(cncn1)Nc2c(nc(cn2)C3CC3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1nc(cnc1Nc2cncnc2)C3CC3
OpenEye OEToolkits 2.0.7c1c(cncn1)Nc2c(nc(cn2)C3CC3)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H11N5O2/c18-12(19)10-11(16-8-3-13-6-14-4-8)15-5-9(17-10)7-1-2-7/h3-7H,1-2H2,(H,15,16)(H,18,19)

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InChIKey

InChI 1.03XPMIAHQITIWANE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxylic acid
OpenEye OEToolkits 2.0.76-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5sgq:
Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid

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