Chemical Components in the PDB

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1YE : Summary

Code

1YE

One-letter code

X

Molecule name

(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid
OpenEye OEToolkits 1.7.6 2-(5,6-dimethyl-9-oxidanylidene-xanthen-4-yl)ethanoic acid

Formula

C17 H14 O4

Formal charge

0

Molecular weight

282.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)Cc3cccc1c3Oc2c(C1=O)ccc(c2C)C
SMILES CACTVS 3.385 Cc1ccc2C(=O)c3cccc(CC(O)=O)c3Oc2c1C
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1C)Oc3c(cccc3C2=O)CC(=O)O
Canonical SMILES CACTVS 3.385 Cc1ccc2C(=O)c3cccc(CC(O)=O)c3Oc2c1C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1C)Oc3c(cccc3C2=O)CC(=O)O

IUPAC InChI

InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)

IUPAC InChI key

XGOYIMQSIKSOBS-UHFFFAOYSA-N
1YE

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-02

Last modified at

2013-08-16

Status

Released

Obsoleted

Not Assigned