Chemical Components in the PDB

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LLL : Summary

Code

LLL

One-letter code

X

Molecule name

(2R,3R,4R,5R)-2-((1S,2S,3R,4S,6R)-4,6-DIAMINO-3-((2R,3R,6S)-3-AMINO-6-(AMINOMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-2-HYDROXYCYCLOHEXYLOXY)-5-METHYL-4-(METHYLAMINO)-TETRAHYDRO-2H-PYRAN-3,5-DIOL

Synonyms

GENTAMICIN C1A

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside
OpenEye OEToolkits 1.5.0 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-cyclohexyl]oxy-5-methyl-4-methylamino-oxane-3,5-diol

Formula

C19 H39 N5 O7

Formal charge

0

Molecular weight

449.542 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(C2C(O)C(OC1OC(CN)CCC1N)C(N)CC2N)C3OCC(O)(C(NC)C3O)C
SMILES CACTVS 3.341 CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CN)CC[CH]3N)[CH]2O
SMILES OpenEye OEToolkits 1.5.0 CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CCC(O3)CN)N)N)N)O
Canonical SMILES CACTVS 3.341 CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N)N)O

IUPAC InChI

InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1

IUPAC InChI key

VEGXETMJINRLTH-BOZYPMBZSA-N
LLL

wwPDB Information

Atom count

70 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned