Chemical Components in the PDB

pdbe.org/chem
spacer

C6Q : Summary

Code

C6Q

One-letter code

X

Molecule name

N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-6-phenylhexanamide

Synonyms

(2S,3S,4R)-N-PHENYLHEXANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-6-phenylhexanamide
OpenEye OEToolkits 1.5.0 N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-octadecan-2-yl]-6-phenyl-hexanamide

Formula

C36 H63 N O9

Formal charge

0

Molecular weight

653.887 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCc2ccccc2
SMILES CACTVS 3.341 CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCc2ccccc2
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCc2ccccc2)O)O
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCc2ccccc2)O)O

IUPAC InChI

InChI=1S/C36H63NO9/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-29(39)32(41)28(26-45-36-35(44)34(43)33(42)30(25-38)46-36)37-31(40)24-19-14-17-22-27-20-15-13-16-21-27/h13,15-16,20-21,28-30,32-36,38-39,41-44H,2-12,14,17-19,22-26H2,1H3,(H,37,40)/t28-,29+,30+,32-,33-,34-,35+,36-/m0/s1

IUPAC InChI key

OIUCZFOCUKYLRK-QNAIHFNASA-N
C6Q

wwPDB Information

Atom count

109 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-06

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned