Chemical Components in the PDB

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D0J : Summary

Code

D0J

One-letter code

X

Molecule name

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{9-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]nonyl}piperidine-3,4,5-triol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{9-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]nonyl}piperidine-3,4,5-triol
OpenEye OEToolkits 2.0.6 (2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[9-[4-(methoxymethyl)-1,2,3-triazol-1-yl]nonyl]piperidine-3,4,5-triol

Formula

C19 H36 N4 O5

Formal charge

0

Molecular weight

400.513 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(N1CC(C(O)C(O)C1CO)O)CCCCCCCCn2cc(COC)nn2
SMILES CACTVS 3.385 COCc1cn(CCCCCCCCCN2C[CH](O)[CH](O)[CH](O)[CH]2CO)nn1
SMILES OpenEye OEToolkits 2.0.6 COCc1cn(nn1)CCCCCCCCCN2CC(C(C(C2CO)O)O)O
Canonical SMILES CACTVS 3.385 COCc1cn(CCCCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1
Canonical SMILES OpenEye OEToolkits 2.0.6 COCc1cn(nn1)CCCCCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O

IUPAC InChI

InChI=1S/C19H36N4O5/c1-28-14-15-11-23(21-20-15)10-8-6-4-2-3-5-7-9-22-12-17(25)19(27)18(26)16(22)13-24/h11,16-19,24-27H,2-10,12-14H2,1H3/t16-,17+,18-,19-/m1/s1

IUPAC InChI key

XGVWMUFCIMYWGD-FCGDIQPGSA-N
D0J

wwPDB Information

Atom count

64 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-11

Last modified at

2018-09-21

Status

Released

Obsoleted

Not Assigned