Chemical Components in the PDB

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XIA : Summary

Code

XIA

One-letter code

X

Molecule name

(2R,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-oxidanyl-3,4-dihydrochromene-6-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R},3~{S})-2-methyl-2-(4-methylpent-3-enyl)-3-oxidanyl-3,4-dihydrochromene-6-carboxylic acid

Formula

C17 H22 O4

Formal charge

0

Molecular weight

290.354 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)=CCC[C]1(C)Oc2ccc(cc2C[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(=CCCC1(C(Cc2cc(ccc2O1)C(=O)O)O)C)C
Canonical SMILES CACTVS 3.385 CC(C)=CCC[C@@]1(C)Oc2ccc(cc2C[C@@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=CCC[C@@]1([C@H](Cc2cc(ccc2O1)C(=O)O)O)C)C

IUPAC InChI

InChI=1S/C17H22O4/c1-11(2)5-4-8-17(3)15(18)10-13-9-12(16(19)20)6-7-14(13)21-17/h5-7,9,15,18H,4,8,10H2,1-3H3,(H,19,20)/t15-,17+/m0/s1

IUPAC InChI key

ZBMFQFAGMKFJIS-DOTOQJQBSA-N
XIA

wwPDB Information

Atom count

43 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned