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- ChemComp-L2H: (12S,27S)-12,27-bis(4-aminobutyl)-4,30-dimethyl-3,7,14,18,22,29-h... -

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Basic information

EntryDatabase: PDB chemical components / ID: L2H
NameName: (12S,27S)-12,27-bis(4-aminobutyl)-4,30-dimethyl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.
Synonyms: Telomestatin derivative

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Chemical information

Composition
Formula: C32H34N10O8 / Number of atoms: 84 / Formula weight: 686.675 / Formal charge: 0
Others

2mb3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L2H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2MB3
History
Create componentAug 12, 2013
Initial releaseAug 28, 2013
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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=C5NC(c1nc(c(o1)C)c2oc(c(n2)c3occ(n3)C(=O)NC(c7nc(c4nc(co4)c6nc5co6)co7)CCCCN)C)CCCCN
CACTVS 3.385Cc1oc2nc1c3oc(C)c(n3)c4occ(n4)C(=O)N[CH](CCCCN)c5occ(n5)c6occ(n6)c7occ(n7)C(=O)N[CH]2CCCCN
OpenEye OEToolkits 1.7.6Cc1c-2nc(o1)-c3c(oc(n3)C(NC(=O)c4coc(n4)-c5coc(n5)-c6coc(n6)C(NC(=O)c7coc2n7)CCCCN)CCCCN)C

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SMILES CANONICAL

CACTVS 3.385Cc1oc2nc1c3oc(C)c(n3)c4occ(n4)C(=O)N[C@@H](CCCCN)c5occ(n5)c6occ(n6)c7occ(n7)C(=O)N[C@H]2CCCCN
OpenEye OEToolkits 1.7.6Cc1c-2nc(o1)-c3c(oc(n3)[C@@H](NC(=O)c4coc(n4)-c5coc(n5)-c6coc(n6)[C@@H](NC(=O)c7coc2n7)CCCCN)CCCCN)C

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InChI

InChI 1.03InChI=1S/C32H34N10O8/c1-15-23-31-38-20(12-48-31)26(44)35-17(7-3-5-9-33)27-39-22(13-46-27)29-40-21(14-47-29)28-37-19(11-45-28)25(43)36-18(8-4-6-10-34)30-41-24(16(2)49-30)32(42-23)50-15/h11-14,17-18H,3-10,33-34H2,1-2H3,(H,35,44)(H,36,43)/t17-,18-/m0/s1

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InChIKey

InChI 1.03VFOYOVBIUSPROZ-ROUUACIJSA-N

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PDB entries

Showing all 1 items

PDB-2mb3:
Solution structure of an intramolecular (3+1) human telomeric G-quadruplex bound to a telomestatin derivative

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