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- ChemComp-XM1: (2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: XM1
NameName: (2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine

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Chemical information

Composition
Formula: C20H23ClN6O / Number of atoms: 51 / Formula weight: 398.889 / Formal charge: 0
Others

3ocb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XM1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OCB
History
Create componentAug 10, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01O=C(N3CCN(c1ncnc2c1ccn2)CC3)C(Cc4ccc(Cl)cc4)CN
CACTVS 3.370NC[CH](Cc1ccc(Cl)cc1)C(=O)N2CCN(CC2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 1.7.0c1cc(ccc1CC(CN)C(=O)N2CCN(CC2)c3c4cc[nH]c4ncn3)Cl

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SMILES CANONICAL

CACTVS 3.370NC[C@H](Cc1ccc(Cl)cc1)C(=O)N2CCN(CC2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 1.7.0c1cc(ccc1C[C@@H](CN)C(=O)N2CCN(CC2)c3c4cc[nH]c4ncn3)Cl

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InChI

InChI 1.03InChI=1S/C20H23ClN6O/c21-16-3-1-14(2-4-16)11-15(12-22)20(28)27-9-7-26(8-10-27)19-17-5-6-23-18(17)24-13-25-19/h1-6,13,15H,7-12,22H2,(H,23,24,25)/t15-/m0/s1

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InChIKey

InChI 1.03IYQSFRNHWXBIKV-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-3-amino-2-(4-chlorobenzyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
OpenEye OEToolkits 1.7.0(2S)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

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PDB entries

Showing all 1 items

PDB-3ocb:
Akt1 kinase domain with pyrrolopyrimidine inhibitor

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