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- ChemComp-IB4: 6-cyclopropyl-N-[5-(dimethylcarbamoyl)-1-(2-methoxyethyl)-1H-pyra... -

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Basic information

EntryDatabase: PDB chemical components / ID: IB4
NameName: 6-cyclopropyl-N-[5-(dimethylcarbamoyl)-1-(2-methoxyethyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C22H26N8O3 / Number of atoms: 59 / Formula weight: 450.494 / Formal charge: 0
Others

5sdy

Type: non-polymer / PDB classification: HETAIN / Three letter code: IB4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SDY
History
Create componentJan 25, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01COCCn1ncc(NC(=O)c2nc(ccc2Nc2cncnc2)C2CC2)c1C(=O)N(C)C
CACTVS 3.385COCCn1ncc(NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c1C(=O)N(C)C
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1c(cnn1CCOC)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4

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SMILES CANONICAL

CACTVS 3.385COCCn1ncc(NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c1C(=O)N(C)C
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1c(cnn1CCOC)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4

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InChI

InChI 1.03InChI=1S/C22H26N8O3/c1-29(2)22(32)20-18(12-25-30(20)8-9-33-3)28-21(31)19-17(26-15-10-23-13-24-11-15)7-6-16(27-19)14-4-5-14/h6-7,10-14,26H,4-5,8-9H2,1-3H3,(H,28,31)

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InChIKey

InChI 1.03QMSQGAWLNUHRFS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-cyclopropyl-N-[5-(dimethylcarbamoyl)-1-(2-methoxyethyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
OpenEye OEToolkits 2.0.76-cyclopropyl-~{N}-[5-(dimethylcarbamoyl)-1-(2-methoxyethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5sdy:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4(c(NC(c1nc(ccc1Nc2cncnc2)C3CC3)=O)cnn4CCOC)C(N(C)C)=O, micromolar IC50=0.012613

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