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- ChemComp-T5E: 2,7-bis[4-(4-methylpiperazin-1-yl)butyl]-4,9-bis{[4-(4-methylpipe... -

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Basic information

EntryDatabase: PDB chemical components / ID: T5E
NameName: 2,7-bis[4-(4-methylpiperazin-1-yl)butyl]-4,9-bis{[4-(4-methylpiperazin-1-yl)butyl]amino}benzo[lmn][3,8]phenanthroline-1
Synonyms: BMSG-SH2

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Chemical information

Composition
Formula: C50H80N12O4 / Number of atoms: 146 / Formula weight: 913.248 / Formal charge: 0
Others

3t5e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T5E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3T5E
History
Create componentAug 3, 2011
Modify atom idAug 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem_TPharma / 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 12.01O=C6c2c5c3c(c(NCCCCN1CCN(C)CC1)c2)C(=O)N(C(=O)c3cc(NCCCCN4CCN(C)CC4)c5C(=O)N6CCCCN7CCN(CC7)C)CCCCN8CCN(C)CC8
CACTVS 3.370CN1CCN(CCCCNc2cc3C(=O)N(CCCCN4CCN(C)CC4)C(=O)c5c(NCCCCN6CCN(C)CC6)cc7C(=O)N(CCCCN8CCN(C)CC8)C(=O)c2c7c35)CC1
OpenEye OEToolkits 1.7.2CN1CCN(CC1)CCCCNc2cc3c4c5c2C(=O)N(C(=O)c5cc(c4C(=O)N(C3=O)CCCCN6CCN(CC6)C)NCCCCN7CCN(CC7)C)CCCCN8CCN(CC8)C

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SMILES CANONICAL

CACTVS 3.370CN1CCN(CCCCNc2cc3C(=O)N(CCCCN4CCN(C)CC4)C(=O)c5c(NCCCCN6CCN(C)CC6)cc7C(=O)N(CCCCN8CCN(C)CC8)C(=O)c2c7c35)CC1
OpenEye OEToolkits 1.7.2CN1CCN(CC1)CCCCNc2cc3c4c5c2C(=O)N(C(=O)c5cc(c4C(=O)N(C3=O)CCCCN6CCN(CC6)C)NCCCCN7CCN(CC7)C)CCCCN8CCN(CC8)C

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InChI

InChI 1.03InChI=1S/C50H80N12O4/c1-53-21-29-57(30-22-53)15-7-5-13-51-41-37-39-44-43-40(48(64)61(49(65)45(41)43)19-11-9-17-59-33-25-55(3)26-34-59)38-42(52-14-6-8-16-58-31-23-54(2)24-32-58)46(44)50(66)62(47(39)63)20-12-10-18-60-35-27-56(4)28-36-60/h37-38,51-52H,5-36H2,1-4H3

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InChIKey

InChI 1.03ZQKCDGPBUJAXIX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-3t5e:
Crystal structure of an intramolecular human telomeric DNA G-quadruplex bound by the naphthalene diimide BMSG-SH-4

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