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- ChemComp-6CH: [(1~{S},2~{R},4~{S},5~{R})-5-[5-(4-methoxyphenyl)-2-methyl-pyrazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6CH
NameName: [(1~{S},2~{R},4~{S},5~{R})-5-[5-(4-methoxyphenyl)-2-methyl-pyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl ~{N}-propylcarbamate

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Chemical information

Composition
Formula: C23H32N4O3 / Number of atoms: 62 / Formula weight: 412.525 / Formal charge: 0
Others

5b44
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6CH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5B44
History
Create componentApr 5, 2016
Initial releaseJun 28, 2017
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 3.385CCCNC(=O)OC[CH]1C[CH]2CC[N]1C[CH]2c3cc(nn3C)c4ccc(OC)cc4
OpenEye OEToolkits 2.0.4CCCNC(=O)OCC1CC2CCN1CC2c3cc(nn3C)c4ccc(cc4)OC

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SMILES CANONICAL

CACTVS 3.385CCCNC(=O)OC[C@H]1C[C@@H]2CC[N@]1C[C@@H]2c3cc(nn3C)c4ccc(OC)cc4
OpenEye OEToolkits 2.0.4CCCNC(=O)OC[C@H]1C[C@@H]2CC[N@]1C[C@@H]2c3cc(nn3C)c4ccc(cc4)OC

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InChI

InChI 1.03InChI=1S/C23H32N4O3/c1-4-10-24-23(28)30-15-18-12-17-9-11-27(18)14-20(17)22-13-21(25-26(22)2)16-5-7-19(29-3)8-6-16/h5-8,13,17-18,20H,4,9-12,14-15H2,1-3H3,(H,24,28)/t17-,18+,20-/m0/s1

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InChIKey

InChI 1.03WHTNZQHPDMCEMQ-NSHGMRRFSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4[(1~{S},2~{R},4~{S},5~{R})-5-[5-(4-methoxyphenyl)-2-methyl-pyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl ~{N}-propylcarbamate

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PDB-5xe9:
Crystal Structure of the Complex of the Peptidase Domain of Streptococcus mutans ComA with a Small Molecule Inhibitor.

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