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- ChemComp-0NY: 7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]qui... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0NY
NameName: 7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine

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Chemical information

Composition
Formula: C17H21N5O2 / Number of atoms: 45 / Formula weight: 327.381 / Formal charge: 0
Others

4gke
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0NY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GKE
History
Create componentAug 16, 2012
Initial releaseJul 16, 2014
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(c3ccc2c(ncnc2NC(Cc1cc(nn1)C)C)c3OC)C
CACTVS 3.370COc1ccc2c(N[CH](C)Cc3[nH]nc(C)c3)ncnc2c1OC
OpenEye OEToolkits 1.7.6Cc1cc([nH]n1)CC(C)Nc2c3ccc(c(c3ncn2)OC)OC

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SMILES CANONICAL

CACTVS 3.370COc1ccc2c(N[C@@H](C)Cc3[nH]nc(C)c3)ncnc2c1OC
OpenEye OEToolkits 1.7.6Cc1cc([nH]n1)C[C@H](C)Nc2c3ccc(c(c3ncn2)OC)OC

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InChI

InChI 1.03InChI=1S/C17H21N5O2/c1-10(7-12-8-11(2)21-22-12)20-17-13-5-6-14(23-3)16(24-4)15(13)18-9-19-17/h5-6,8-10H,7H2,1-4H3,(H,21,22)(H,18,19,20)/t10-/m0/s1

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InChIKey

InChI 1.03JTROLECZHRVLFM-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.017,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine
OpenEye OEToolkits 1.7.67,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine

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PDB entries

Showing all 2 items

PDB-4npw:
Crystal structure of human PDE1B bound to inhibitor 19A (7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine)

PDB-5w6e:
PDE1b complexed with compound 3S

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