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- ChemComp-6LQ: 2-AMINO-5-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-N-[4-(PYRR... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6LQ
NameName: 2-amino-5-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-N-[4-(pyrrolidin-1-ylmethyl)pyridin-3-yl]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C27H33N7O3S / Number of atoms: 71 / Formula weight: 535.661 / Formal charge: 0
Others

4acg

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6LQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ACG
History
Create componentDec 15, 2011
Modify descriptorSep 5, 2014
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 12.01O=S(=O)(c4ccc(c3cc(C(=O)Nc1c(ccnc1)CN2CCCC2)c(nc3)N)cc4)N5CCN(C)CC5
CACTVS 3.385CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3cnc(N)c(c3)C(=O)Nc4cnccc4CN5CCCC5
OpenEye OEToolkits 1.9.2CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cc(c(nc3)N)C(=O)Nc4cnccc4CN5CCCC5

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3cnc(N)c(c3)C(=O)Nc4cnccc4CN5CCCC5
OpenEye OEToolkits 1.9.2CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cc(c(nc3)N)C(=O)Nc4cnccc4CN5CCCC5

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InChI

InChI 1.03InChI=1S/C27H33N7O3S/c1-32-12-14-34(15-13-32)38(36,37)23-6-4-20(5-7-23)22-16-24(26(28)30-17-22)27(35)31-25-18-29-9-8-21(25)19-33-10-2-3-11-33/h4-9,16-18H,2-3,10-15,19H2,1H3,(H2,28,30)(H,31,35)

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InChIKey

InChI 1.03CWMNDXXSBKRROR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-5-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-N-[4-(pyrrolidin-1-ylmethyl)pyridin-3-yl]pyridine-3-carboxamide
OpenEye OEToolkits 1.9.22-azanyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-[4-(pyrrolidin-1-ylmethyl)pyridin-3-yl]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-4acg:
GSK3b in complex with inhibitor

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