Chemical Components in the PDB

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KDR : Summary

Code

KDR

One-letter code

X

Molecule name

prop-2-en-1-yl 3-deoxy-alpha-D-manno-octos-2-ulopyranoside

Synonyms

prop-2-en-1-yl 3-deoxy-alpha-D-manno-octos-2-uloside
prop-2-en-1-yl 3-deoxy-D-manno-octos-2-uloside
prop-2-en-1-yl 3-deoxy-manno-octos-2-uloside

Systematic names

ProgramVersionName
ACDLabs 10.04 prop-2-en-1-yl 3-deoxy-alpha-D-manno-octos-2-ulopyranoside
OpenEye OEToolkits 1.5.0 (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-prop-2-enoxy-oxane-2-carbaldehyde

Formula

C11 H18 O7

Formal charge

0

Molecular weight

262.256 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CC1(OC\C=C)OC(C(O)CO)C(O)C(O)C1
SMILES CACTVS 3.341 OC[CH](O)[CH]1O[C](C[CH](O)[CH]1O)(OCC=C)C=O
SMILES OpenEye OEToolkits 1.5.0 C=CCOC1(CC(C(C(O1)C(CO)O)O)O)C=O
Canonical SMILES CACTVS 3.341 OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C=O

IUPAC InChI

InChI=1S/C11H18O7/c1-2-3-17-11(6-13)4-7(14)9(16)10(18-11)8(15)5-12/h2,6-10,12,14-16H,1,3-5H2/t7-,8-,9-,10-,11-/m1/s1

IUPAC InChI key

FRBOGERKQAMFNA-ISUQUUIWSA-N
KDR

wwPDB Information

Atom count

36 (18 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-14

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned