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- ChemComp-6Q1: 15-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-4,5,6,7,9,10,11,12-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6Q1
NameName: 15-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-4,5,6,7,9,10,11,12-octahydro-2,16-(azenometheno)pyrrolo[2,1-d][1,3,5,9]te
Synonyms: UNC2434

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Chemical information

Composition
Formula: C26H35N7O / Number of atoms: 69 / Formula weight: 461.602 / Formal charge: 0
Others

5k0k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6Q1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K0K
History
Create componentMay 19, 2016
Initial releaseJan 11, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / SureChEMBL / ZINC / 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(ccc1CN2CCN(C)CC2)c3cn4c5c3cnc(NCCCCC(NCCC4)=O)n5
CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)c3cn4CCCNC(=O)CCCCNc5ncc3c4n5
OpenEye OEToolkits 1.7.6CN1CCN(CC1)Cc2ccc(cc2)c3cn4c5c3cnc(n5)NCCCCC(=O)NCCC4

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)c3cn4CCCNC(=O)CCCCNc5ncc3c4n5
OpenEye OEToolkits 1.7.6CN1CCN(CC1)Cc2ccc(cc2)c3cn4c5c3cnc(n5)NCCCCC(=O)NCCC4

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InChI

InChI 1.03InChI=1S/C26H35N7O/c1-31-13-15-32(16-14-31)18-20-6-8-21(9-7-20)23-19-33-12-4-11-27-24(34)5-2-3-10-28-26-29-17-22(23)25(33)30-26/h6-9,17,19H,2-5,10-16,18H2,1H3,(H,27,34)(H,28,29,30)

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InChIKey

InChI 1.03RYOJEPUQWYYQQK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5k0k:
Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC2434

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