Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

71R : Summary

Code

71R

One-letter code

X

Molecule name

dihydrostreptomycin

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 1-[(1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-3-carbamimidamido-4-[(2~{R},3~{R},4~{R},5~{S})-4-(hydroxymethyl)-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-(hydroxymethyl)-3-(methylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-methyl-4-oxidanyl-oxolan-2-yl]oxy-2,5,6-tris(oxidanyl)cyclohexyl]guanidine

Formula

C21 H41 N7 O12

Formal charge

0

Molecular weight

583.59 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O[CH](C)[C]2(O)CO)O[CH]3[CH](O)[CH](O)[CH](NC(N)=N)[CH](O)[CH]3NC(N)=N
SMILES OpenEye OEToolkits 2.0.5 CC1C(C(C(O1)OC2C(C(C(C(C2O)O)NC(=N)N)O)NC(=N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O
Canonical SMILES CACTVS 3.385 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N
Canonical SMILES OpenEye OEToolkits 2.0.5 [H]/N=C(\N)/N[C@@H]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O[C@H]2[C@@H]([C@]([C@@H](O2)C)(CO)O)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)N/C(=N\[H])/N)O

IUPAC InChI

InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1

IUPAC InChI key

ASXBYYWOLISCLQ-HZYVHMACSA-N
71R

wwPDB Information

Atom count

81 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-12

Last modified at

2018-01-12

Status

Released

Obsoleted

Not Assigned