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- ChemComp-9EJ: N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9EJ
NameName: N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide

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Chemical information

Composition
Formula: C28H34N8O2S / Number of atoms: 73 / Formula weight: 546.687 / Formal charge: 0
Others

5vlo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9EJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VLO
History
Create componentApr 27, 2017
Initial releaseAug 23, 2017
External linksUniChem / ChemSpider / BindingDB / PubChem / SureChEMBL / 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 12.01C(NC(c1cc(nc(c1)N2CCC2C(=O)NC)c3cnn4c3nc(cc4)c5cccs5)=O)C(N(CC)CC)C
CACTVS 3.385CCN(CC)[CH](C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(nc23)c4sccc4)N5CC[CH]5C(=O)NC
OpenEye OEToolkits 2.0.6CCN(CC)C(C)CNC(=O)c1cc(nc(c1)N2CCC2C(=O)NC)c3cnn4c3nc(cc4)c5cccs5

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SMILES CANONICAL

CACTVS 3.385CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(nc23)c4sccc4)N5CC[C@H]5C(=O)NC
OpenEye OEToolkits 2.0.6CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)N2CC[C@H]2C(=O)NC)c3cnn4c3nc(cc4)c5cccs5

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InChI

InChI 1.03InChI=1S/C28H34N8O2S/c1-5-34(6-2)18(3)16-30-27(37)19-14-22(32-25(15-19)35-11-10-23(35)28(38)29-4)20-17-31-36-12-9-21(33-26(20)36)24-8-7-13-39-24/h7-9,12-15,17-18,23H,5-6,10-11,16H2,1-4H3,(H,29,38)(H,30,37)/t18-,23-/m0/s1

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InChIKey

InChI 1.03BKSPZDICBZFRLV-MBSDFSHPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide
OpenEye OEToolkits 2.0.6~{N}-[(2~{S})-2-(diethylamino)propyl]-2-[(2~{S})-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5vlo:
The structure of human CamKII with bound inhibitor

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