Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

XNW : Summary

Code

XNW

One-letter code

X

Molecule name

(1R,2R,4S,5R)-1,4,5-TRIHYDROXY-2-(4-METHOXYBENZYL)-3-OXOCYCLOHEXANECARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,2R,4S,5R)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid
OpenEye OEToolkits 1.6.1 (1R,2R,4S,5R)-1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxo-cyclohexane-1-carboxylic acid

Formula

C15 H18 O7

Formal charge

0

Molecular weight

310.299 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(O)C(O)CC(O)(C(=O)O)C1Cc2ccc(OC)cc2
SMILES CACTVS 3.352 COc1ccc(C[CH]2C(=O)[CH](O)[CH](O)C[C]2(O)C(O)=O)cc1
SMILES OpenEye OEToolkits 1.6.1 COc1ccc(cc1)CC2C(=O)C(C(CC2(C(=O)O)O)O)O
Canonical SMILES CACTVS 3.352 COc1ccc(C[C@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(O)=O)cc1
Canonical SMILES OpenEye OEToolkits 1.6.1 COc1ccc(cc1)C[C@H]2C(=O)[C@H]([C@@H](C[C@@]2(C(=O)O)O)O)O

IUPAC InChI

InChI=1S/C15H18O7/c1-22-9-4-2-8(3-5-9)6-10-12(17)13(18)11(16)7-15(10,21)14(19)20/h2-5,10-11,13,16,18,21H,6-7H2,1H3,(H,19,20)/t10-,11+,13-,15+/m0/s1

IUPAC InChI key

KDOXKRDIRCHNDT-YODMDTAWSA-N
XNW

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned