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- ChemComp-CNY: 13,15-DIAMINO-2-(AMINOMETHYL)-3,4,9,12-TETRAHYDROXYHEXADECAHYDRO-... -

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Basic information

EntryDatabase: PDB chemical components / ID: CNY
NameName: 13,15-diamino-2-(aminomethyl)-3,4,9,12-tetrahydroxyhexadecahydro-2H-7,10-epoxypyrano[2,3-B][1,10,4]benzodioxazacyclododecin-8-yl 2,6-diamino-2,6-dideoxyhexopyranoside
Synonyms: CYCLIC NEOMYCIN

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Chemical information

Composition
Formula: C23H44N6O12 / Number of atoms: 85 / Formula weight: 596.628 / Formal charge: 0
Others

1zz5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CNY / Model coordinates PDB-ID: 1ZZ5
History
Create componentJun 24, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 10.04O1C(CN)C(O)C(O)C2NCC5OC(OC3C(OC12)C(N)CC(N)C3O)C(O)C5OC4OC(CN)C(O)C(O)C4N
CACTVS 3.341NC[CH]1O[CH](O[CH]2[CH](O)[CH]3O[CH]2CN[CH]4[CH](O)[CH](O)[CH](CN)O[CH]4O[CH]5[CH](N)C[CH](N)[CH](O)[CH]5O3)[CH](N)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C1C(C(C2C(C1N)OC3C(C(C(C(O3)CN)O)O)NCC4C(C(C(O4)O2)O)OC5C(C(C(C(O5)CN)O)O)N)O)N

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SMILES CANONICAL

CACTVS 3.341NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H]3O[C@@H]2CN[C@@H]4[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]4O[C@@H]5[C@@H](N)C[C@@H](N)[C@H](O)[C@H]5O3)[C@H](N)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@@H]2[C@@H]([C@H]1N)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)NC[C@@H]4[C@H]([C@H]([C@@H](O4)O2)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CN)O)O)N)O)N

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InChI

InChI 1.03InChI=1S/C23H44N6O12/c24-2-7-13(31)15(33)10(28)21(36-7)40-19-9-4-29-11-16(34)14(32)8(3-25)37-22(11)39-18-6(27)1-5(26)12(30)20(18)41-23(38-9)17(19)35/h5-23,29-35H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1

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InChIKey

InChI 1.03DXIORKRGAWCDSD-LSWIJEOBSA-N

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PDB entries

Showing all 1 items

PDB-1zz5:
Molecular Recognition of RNA by Neomycin and a Restricted Neomycin Derivative

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