Chemical Components in the PDB

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233 : Summary

Code

233

One-letter code

X

Molecule name

[5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLCARBAMOYL)-PENTYL]-CARBAMIC ACID METHYL ESTER

Synonyms

BMSC-0013

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{6-[(methoxycarbonyl)amino]hexanoyl}-beta-D-galactopyranosylamine
OpenEye OEToolkits 1.5.0 methyl N-[6-oxo-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexyl]carbamate

Formula

C14 H26 N2 O8

Formal charge

0

Molecular weight

350.365 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC1OC(C(O)C(O)C1O)CO)CCCCCNC(=O)OC
SMILES CACTVS 3.341 COC(=O)NCCCCCC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 COC(=O)NCCCCCC(=O)NC1C(C(C(C(O1)CO)O)O)O
Canonical SMILES CACTVS 3.341 COC(=O)NCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 COC(=O)NCCCCCC(=O)N[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O

IUPAC InChI

InChI=1S/C14H26N2O8/c1-23-14(22)15-6-4-2-3-5-9(18)16-13-12(21)11(20)10(19)8(7-17)24-13/h8,10-13,17,19-21H,2-7H2,1H3,(H,15,22)(H,16,18)/t8-,10+,11+,12-,13-/m1/s1

IUPAC InChI key

YTYAKGJMNHDUDF-UUWLPUTASA-N
233

wwPDB Information

Atom count

50 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-08-13

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned