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- ChemComp-JCW: 2-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluor... -

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Basic information

EntryDatabase: PDB chemical components / ID: JCW
NameName: 2-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-4-carboxamide

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Chemical information

Composition
Formula: C17H17FN4O / Number of atoms: 40 / Formula weight: 312.341 / Formal charge: 0
Others

6qqp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JCW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QQP
History
Create componentFeb 19, 2019
Initial releaseMar 18, 2020
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

CACTVS 3.385NC(=O)c1ccnc(c1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4
OpenEye OEToolkits 2.0.7c1cnc(cc1C(=O)N)c2cc(cnc2F)C3CC4CCC3N4

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1ccnc(c1)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4
OpenEye OEToolkits 2.0.7c1cnc(cc1C(=O)N)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4

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InChI

InChI 1.03InChI=1S/C17H17FN4O/c18-16-13(15-6-9(17(19)23)3-4-20-15)5-10(8-21-16)12-7-11-1-2-14(12)22-11/h3-6,8,11-12,14,22H,1-2,7H2,(H2,19,23)/t11-,12+,14+/m0/s1

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InChIKey

InChI 1.03FQBYLVVJPBRDCG-OUCADQQQSA-N

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PDB entries

Showing all 1 items

PDB-6qqp:
Aplysia californica AChBP in complex with 2-Fluoro-(carbamoylpyridinyl)deschloroepibatidine analogue (2)

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