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- ChemComp-0WT: (1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-yloxy)-7H-pyrrolo[2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0WT
NameName: (1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine

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Chemical information

Composition
Formula: C17H18ClN7O / Number of atoms: 44 / Formula weight: 371.824 / Formal charge: 0
Others

4gee

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0WT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GEE
History
Create componentAug 3, 2012
Initial releaseFeb 8, 2013
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 12.01Clc3c2c(nc(Oc1cncnc1)nc2nc3CC)N5CC4C(N)C4C5
CACTVS 3.370CCc1[nH]c2nc(Oc3cncnc3)nc(N4C[CH]5[CH](N)[CH]5C4)c2c1Cl
OpenEye OEToolkits 1.7.6CCc1c(c2c([nH]1)nc(nc2N3CC4C(C3)C4N)Oc5cncnc5)Cl

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SMILES CANONICAL

CACTVS 3.370CCc1[nH]c2nc(Oc3cncnc3)nc(N4C[C@H]5[C@H](N)[C@H]5C4)c2c1Cl
OpenEye OEToolkits 1.7.6CCc1c(c2c([nH]1)nc(nc2N3C[C@@H]4[C@H](C3)C4N)Oc5cncnc5)Cl

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InChI

InChI 1.03InChI=1S/C17H18ClN7O/c1-2-11-13(18)12-15(22-11)23-17(26-8-3-20-7-21-4-8)24-16(12)25-5-9-10(6-25)14(9)19/h3-4,7,9-10,14H,2,5-6,19H2,1H3,(H,22,23,24)/t9-,10+,14+

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InChIKey

InChI 1.03YZRGALHCPBRTES-MSRIBSCDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
OpenEye OEToolkits 1.7.6(1S,5R)-3-(5-chloranyl-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine

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PDB entries

Showing all 1 items

PDB-4gee:
Pyrrolopyrimidine inhibitors of DNA gyrase B and topoisomerase IV, part I: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.

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