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- ChemComp-M04: 1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: M04
NameName: 1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine

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Chemical information

Composition
Formula: C19H22ClN5 / Number of atoms: 47 / Formula weight: 355.864 / Formal charge: 0
Others

2vo3

Type: non-polymer / Three letter code: M04 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VO3
History
Create componentFeb 8, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)CN
CACTVS 3.341NCC1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4
OpenEye OEToolkits 1.5.0c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl

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SMILES CANONICAL

CACTVS 3.341NCC1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4
OpenEye OEToolkits 1.5.0c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl

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InChI

InChI 1.03InChI=1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)

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InChIKey

InChI 1.03KCWPSUKJCKZEAO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
OpenEye OEToolkits 1.5.0[4-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[3,2-e]pyrimidin-4-yl)piperidin-4-yl]methanamine

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PDB entries

Showing all 1 items

PDB-2vo3:
Structure of PKA-PKB chimera complexed with C-(4-(4-Chlorophenyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-yl)methylamine

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