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- ChemComp-M05: 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: M05
NameName: 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium

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Chemical information

Composition
Formula: C18H21ClN5 / Number of atoms: 45 / Formula weight: 342.846 / Formal charge: 1
Others

2vo7

Type: non-polymer / Three letter code: M05 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VO7
History
Create componentFeb 8, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)[NH3+]
CACTVS 3.341[NH3+]C1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4
OpenEye OEToolkits 1.5.0c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl

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SMILES CANONICAL

CACTVS 3.341[NH3+]C1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4
OpenEye OEToolkits 1.5.0c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl

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InChI

InChI 1.03InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/p+1

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InChIKey

InChI 1.03RZIDZIGAXXNODG-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.044-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
OpenEye OEToolkits 1.5.0[4-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[3,2-e]pyrimidin-4-yl)piperidin-4-yl]azanium

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PDB entries

Showing all 3 items

PDB-2vo6:
Structure of PKA-PKB chimera complexed with 4-(4-Chlorobenzyl)-1-(7H- pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-ylamine

PDB-2vo7:
Structure of PKA complexed with 4-(4-Chlorobenzyl)-1-(7H-pyrrolo(2,3- d)pyrimidin-4-yl)piperidin-4-ylamine

PDB-8w2l:
TRPM7 structure in complex with anticancer agent CCT128930 in closed state

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