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- ChemComp-8BM: 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8BM
NameName: 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium
Synonyms: 1-[(3S)-3-{[6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]amino}pyrrolidin-1-yl]ethan-1-one

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Chemical information

Composition
Formula: C25H35N9O / Number of atoms: 70 / Formula weight: 477.605 / Formal charge: 0
Others

5ugb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8BM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UGB
History
Create componentJan 17, 2017
Initial releaseMar 22, 2017
Modify synonymsJun 5, 2020
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 12.01C1CC(CN1C(C)=O)Nc5nc(Nc3ccc(N2CCN(C)CC2)cc3)c4ncn(c4n5)C(C)C
CACTVS 3.385CC(C)n1cnc2c(Nc3ccc(cc3)N4CCN(C)CC4)nc(N[CH]5CCN(C5)C(C)=O)nc12
OpenEye OEToolkits 2.0.6CC(C)n1cnc2c1nc(nc2Nc3ccc(cc3)N4CCN(CC4)C)NC5CCN(C5)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(C)n1cnc2c(Nc3ccc(cc3)N4CCN(C)CC4)nc(N[C@H]5CCN(C5)C(C)=O)nc12
OpenEye OEToolkits 2.0.6CC(C)n1cnc2c1nc(nc2Nc3ccc(cc3)N4CCN(CC4)C)N[C@H]5CCN(C5)C(=O)C

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InChI

InChI 1.03InChI=1S/C25H35N9O/c1-17(2)34-16-26-22-23(27-19-5-7-21(8-6-19)32-13-11-31(4)12-14-32)29-25(30-24(22)34)28-20-9-10-33(15-20)18(3)35/h5-8,16-17,20H,9-15H2,1-4H3,(H2,27,28,29,30)/t20-/m0/s1

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InChIKey

InChI 1.03ACTNABQUCQIOKX-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(3S)-3-{[6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]amino}pyrrolidin-1-yl]ethan-1-one
OpenEye OEToolkits 2.0.61-[(3~{S})-3-[[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-9-propan-2-yl-purin-2-yl]amino]pyrrolidin-1-yl]ethanone

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PDB entries

Showing all 2 items

PDB-5uga:
Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium

PDB-5ugb:
Crystal structure of the EGFR kinase domain in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium

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