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- ChemComp-5GQ: 7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: 5GQ
NameName: 7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol

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Chemical information

Composition
Formula: C9H12N2O / Number of atoms: 24 / Formula weight: 164.204 / Formal charge: 0
Others

5dr4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5GQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DR4
History
Create componentSep 24, 2015
Modify value orderOct 20, 2015
Initial releaseSep 28, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / 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 3.385CC1=CN2C[CH](O)CN=C2C=C1
OpenEye OEToolkits 2.0.4CC1=CN2CC(CN=C2C=C1)O

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SMILES CANONICAL

CACTVS 3.385CC1=CN2C[C@@H](O)CN=C2C=C1
OpenEye OEToolkits 2.0.4CC1=CN2CC(CN=C2C=C1)O

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InChI

InChI 1.03InChI=1S/C9H12N2O/c1-7-2-3-9-10-4-8(12)6-11(9)5-7/h2-3,5,8,12H,4,6H2,1H3/t8-/m0/s1

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InChIKey

InChI 1.03ZXHXLZFWEYQXTL-QMMMGPOBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.47-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol

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PDB entries

Showing all 1 items

PDB-5dr4:
Endothiapepsin in complex with fragment 231

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