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- ChemComp-3G7: (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3G7
NameName: (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide

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Chemical information

Composition
Formula: C25H29ClN4O4 / Number of atoms: 63 / Formula weight: 484.975 / Formal charge: 0
Others

4qyy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3G7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QYY
History
Create componentAug 14, 2014
Initial releaseNov 12, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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 12.01O=C(N2CCN(c1ccc(C(=O)C)cc1)CC2)CN4CCC(C(=O)Nc3ccc(O)c(Cl)c3)C4
CACTVS 3.385CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)CN3CC[CH](C3)C(=O)Nc4ccc(O)c(Cl)c4
OpenEye OEToolkits 1.7.6CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)CN3CCC(C3)C(=O)Nc4ccc(c(c4)Cl)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)CN3CC[C@H](C3)C(=O)Nc4ccc(O)c(Cl)c4
OpenEye OEToolkits 1.7.6CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)CN3CC[C@H](C3)C(=O)Nc4ccc(c(c4)Cl)O

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InChI

InChI 1.03InChI=1S/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/t19-/m1/s1

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InChIKey

InChI 1.03YPNCCYRKEHPJMN-LJQANCHMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
OpenEye OEToolkits 1.7.6(3R)-N-(3-chloranyl-4-oxidanyl-phenyl)-1-[2-[4-(4-ethanoylphenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]pyrrolidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-4qyy:
Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase State

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