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- ChemComp-QOQ: 5-[bis(fluoranyl)methyl]-7-[(3~{S})-1-[(2-chloranyl-6-methyl-pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: QOQ
NameName: 5-[bis(fluoranyl)methyl]-7-[(3~{S})-1-[(2-chloranyl-6-methyl-pyridin-4-yl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

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Chemical information

Composition
Formula: C18H19ClF2N6 / Number of atoms: 46 / Formula weight: 392.833 / Formal charge: 0
Others

6zqz

Type: non-polymer / PDB classification: HETAIN / Three letter code: QOQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZQZ
History
Create componentJul 13, 2020
Initial releaseNov 4, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1cc(CN2CCC[CH](C2)c3cc(nc4ncnn34)C(F)F)cc(Cl)n1
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)Cl)CN2CCCC(C2)c3cc(nc4n3ncn4)C(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1cc(CN2CCC[C@@H](C2)c3cc(nc4ncnn34)C(F)F)cc(Cl)n1
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)Cl)CN2CCC[C@@H](C2)c3cc(nc4n3ncn4)C(F)F

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InChI

InChI 1.03InChI=1S/C18H19ClF2N6/c1-11-5-12(6-16(19)24-11)8-26-4-2-3-13(9-26)15-7-14(17(20)21)25-18-22-10-23-27(15)18/h5-7,10,13,17H,2-4,8-9H2,1H3/t13-/m0/s1

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InChIKey

InChI 1.03MSZCFMHHPOAAQM-ZDUSSCGKSA-N

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PDB entries

Showing all 1 items

PDB-6zqz:
[1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors

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