Chemical Components in the PDB

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CNY : Summary

Code

CNY

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3S,4R,4aR,7R,8S,9R,10S,11aR,12S,13R,15S,15aR,16aR)-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-dideoxy-beta-L-idopyranoside

Formula

C23 H44 N6 O12

Formal charge

0

Molecular weight

596.628 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O1C(CN)C(O)C(O)C2NCC5OC(OC3C(OC12)C(N)CC(N)C3O)C(O)C5OC4OC(CN)C(O)C(O)C4N
SMILES CACTVS 3.341 NC[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
SMILES OpenEye OEToolkits 1.5.0 C1C(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
Canonical SMILES CACTVS 3.341 NC[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
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[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

IUPAC InChI

InChI=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

IUPAC InChI key

DXIORKRGAWCDSD-LSWIJEOBSA-N
CNY

wwPDB Information

Atom count

85 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-06-24

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned