Chemical Components in the PDB

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7XP : Summary

Code

7XP

One-letter code

X

Molecule name

(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-xylopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-xylopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
OpenEye OEToolkits 2.0.6 (2~{R},3~{S},4~{R},5~{R},6~{S})-5-azanyl-6-[(1~{R},2~{S},3~{S},4~{R},6~{S})-4,6-bis(azanyl)-3-[(2~{R},3~{R},4~{S},5~{S})-4-azanyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol

Formula

C17 H34 N4 O10

Formal charge

0

Molecular weight

454.473 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C3(C(O)C(N)C(OC2C(C(OC1C(O)C(C(CO1)O)N)C(CC2N)N)O)OC3CO)O
SMILES CACTVS 3.385 N[CH]1C[CH](N)[CH](O[CH]2OC[CH](O)[CH](N)[CH]2O)[CH](O)[CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3N
SMILES OpenEye OEToolkits 2.0.6 C1C(C(C(C(C1N)OC2C(C(C(CO2)O)N)O)O)OC3C(C(C(C(O3)CO)O)O)N)N
Canonical SMILES CACTVS 3.385 N[C@H]1C[C@@H](N)[C@H](O[C@H]2OC[C@@H](O)[C@H](N)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N
Canonical SMILES OpenEye OEToolkits 2.0.6 C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N

IUPAC InChI

InChI=1S/C17H34N4O10/c18-4-1-5(19)15(31-17-12(26)8(20)6(23)3-28-17)13(27)14(4)30-16-9(21)11(25)10(24)7(2-22)29-16/h4-17,22-27H,1-3,18-21H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1

IUPAC InChI key

RSLPMOUJEPMGIJ-FHNUIXEPSA-N
7XP

wwPDB Information

Atom count

65 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-12

Last modified at

2017-10-27

Status

Released

Obsoleted

Not Assigned