Chemical Components in the PDB

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D72 : Summary

Code

D72

One-letter code

X

Molecule name

(2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
OpenEye OEToolkits 1.7.0 (2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

Formula

C15 H13 Cl2 F3 O4

Formal charge

0

Molecular weight

385.163 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1=Cc2c(OC1C(F)(F)F)c(Cl)c(OCC(C)C)c(Cl)c2
SMILES CACTVS 3.370 CC(C)COc1c(Cl)cc2C=C([CH](Oc2c1Cl)C(F)(F)F)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 CC(C)COc1c(cc2c(c1Cl)OC(C(=C2)C(=O)O)C(F)(F)F)Cl
Canonical SMILES CACTVS 3.370 CC(C)COc1c(Cl)cc2C=C([C@@H](Oc2c1Cl)C(F)(F)F)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)COc1c(cc2c(c1Cl)O[C@H](C(=C2)C(=O)O)C(F)(F)F)Cl

IUPAC InChI

InChI=1S/C15H13Cl2F3O4/c1-6(2)5-23-12-9(16)4-7-3-8(14(21)22)13(15(18,19)20)24-11(7)10(12)17/h3-4,6,13H,5H2,1-2H3,(H,21,22)/t13-/m1/s1

IUPAC InChI key

FQKMILFVTQADHR-CYBMUJFWSA-N
D72

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned