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- ChemComp-232: 1,3-DI[[[10-METHOXY-7H-PYRIDO[4,3-C]CARBAZOL-2-IUMYL]-ETHYL]-PIPE... -

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Basic information

EntryDatabase: PDB chemical components / ID: 232
NameName: 1,3-di[[[10-methoxy-7H-pyrido[4,3-C]carbazol-2-iumyl]-ethyl]-piperidin-4-yl]-propane
Synonyms: BIS INTERCALATOR D232

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Chemical information

Composition
Formula: C49H56N6O2 / Number of atoms: 113 / Formula weight: 761.008 / Formal charge: 2
Others

1c9z

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: 232 / Model coordinates PDB-ID: 1C9Z
History
Create componentOct 8, 1999
Modify descriptorJun 4, 2011
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 10.04O(c3cc4c2c1c[n+](ccc1ccc2nc4cc3)CCN5CCC(CC5)CCCC%10CCN(CC[n+]9cc8c7c6cc(OC)ccc6nc7ccc8cc9)CC%10)C
CACTVS 3.341COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(CCCC6CCN(CC6)CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC5)cc4c3c2c1
OpenEye OEToolkits 1.5.0COc1ccc2c(c1)c3c([nH]2)ccc4c3c[n+](cc4)CCN5CCC(CC5)CCCC6CCN(CC6)CC[n+]7ccc8ccc9c(c8c7)c1cc(ccc1[nH]9)OC

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SMILES CANONICAL

CACTVS 3.341COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(CCCC6CCN(CC6)CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC5)cc4c3c2c1
OpenEye OEToolkits 1.5.0COc1ccc2c(c1)c3c([nH]2)ccc4c3c[n+](cc4)CCN5CCC(CC5)CCCC6CCN(CC6)CC[n+]7ccc8ccc9c(c8c7)c1cc(ccc1[nH]9)OC

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InChI

InChI 1.03InChI=1S/C49H54N6O2/c1-56-38-8-12-44-40(30-38)48-42-32-54(24-18-36(42)6-10-46(48)50-44)28-26-52-20-14-34(15-21-52)4-3-5-35-16-22-53(23-17-35)27-29-55-25-19-37-7-11-47-49(43(37)33-55)41-31-39(57-2)9-13-45(41)51-47/h6-13,18-19,24-25,30-35H,3-5,14-17,20-23,26-29H2,1-2H3/p+2

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InChIKey

InChI 1.03OAPSNAJHSNYHAG-UHFFFAOYSA-P

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SYSTEMATIC NAME

ACDLabs 10.042,2'-[propane-1,3-diylbis(piperidine-4,1-diylethane-2,1-diyl)]bis(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium)
OpenEye OEToolkits 1.5.010-methoxy-2-[2-[4-[3-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]propyl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium

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PDB entries

Showing all 1 items

PDB-1c9z:
D232-CGTACG

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