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- ChemComp-4VG: 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-(tetrahydro-2H-py... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4VG
NameName: 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one

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Chemical information

Composition
Formula: C25H28ClN5O3 / Number of atoms: 62 / Formula weight: 481.975 / Formal charge: 0
Others

5bve

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4VG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BVE
History
Create componentJun 5, 2015
Initial releaseSep 9, 2015
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 12.01c15n(CCCN(C1=O)C(CO)c2cc(ccc2)Cl)cc(c4nc(NC3CCOCC3)ncc4)c5
CACTVS 3.385OC[CH](N1CCCn2cc(cc2C1=O)c3ccnc(NC4CCOCC4)n3)c5cccc(Cl)c5
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Cl)C(CO)N2CCCn3cc(cc3C2=O)c4ccnc(n4)NC5CCOCC5

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SMILES CANONICAL

CACTVS 3.385OC[C@@H](N1CCCn2cc(cc2C1=O)c3ccnc(NC4CCOCC4)n3)c5cccc(Cl)c5
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Cl)[C@@H](CO)N2CCCn3cc(cc3C2=O)c4ccnc(n4)NC5CCOCC5

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InChI

InChI 1.03InChI=1S/C25H28ClN5O3/c26-19-4-1-3-17(13-19)23(16-32)31-10-2-9-30-15-18(14-22(30)24(31)33)21-5-8-27-25(29-21)28-20-6-11-34-12-7-20/h1,3-5,8,13-15,20,23,32H,2,6-7,9-12,16H2,(H,27,28,29)/t23-/m1/s1

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InChIKey

InChI 1.03KQDDJNKQTVYZHY-HSZRJFAPSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one
OpenEye OEToolkits 1.9.22-[(1S)-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-8-[2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one

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PDB entries

Showing all 1 items

PDB-5bve:
Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase

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