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- ChemComp-X39: 4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIP... -

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Basic information

EntryDatabase: PDB chemical components / ID: X39
NameName: 4-amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-D]pyrimidin-4-yl)piperidine-4-carboxamide

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Chemical information

Composition
Formula: C19H21ClN6O / Number of atoms: 48 / Formula weight: 384.863 / Formal charge: 0
Others

2x39

Type: non-polymer / PDB classification: HETAIN / Three letter code: X39 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X39
History
Create componentJan 22, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / ZINC / 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)CNC(=O)C4(N)CCN(c2ncnc3c2ccn3)CC4
CACTVS 3.352NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NCc4ccc(Cl)cc4
OpenEye OEToolkits 1.6.1c1cc(ccc1CNC(=O)C2(CCN(CC2)c3c4cc[nH]c4ncn3)N)Cl

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SMILES CANONICAL

CACTVS 3.352NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NCc4ccc(Cl)cc4
OpenEye OEToolkits 1.6.1c1cc(ccc1CNC(=O)C2(CCN(CC2)c3c4cc[nH]c4ncn3)N)Cl

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InChI

InChI 1.03InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)

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InChIKey

InChI 1.03XQPFDQVEBGYLHB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
OpenEye OEToolkits 1.6.14-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[3,2-e]pyrimidin-4-yl)piperidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-2x39:
Structure of 4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin- 4-yl)piperidine-4-carboxamide bound to PKB

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