Chemical Components in the PDB

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85Z : Summary

Code

85Z

One-letter code

X

Molecule name

(E)-3-[4-[[3-(4-fluoranyl-2-methyl-phenyl)-7-oxidanyl-2-oxidanylidene-chromen-4-yl]methyl]phenyl]prop-2-enoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (E)-3-[4-[[3-(4-fluoranyl-2-methyl-phenyl)-7-oxidanyl-2-oxidanylidene-chromen-4-yl]methyl]phenyl]prop-2-enoic acid

Formula

C26 H19 F O5

Formal charge

0

Molecular weight

430.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(F)ccc1C2=C(Cc3ccc(C=CC(O)=O)cc3)c4ccc(O)cc4OC2=O
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(ccc1C2=C(c3ccc(cc3OC2=O)O)Cc4ccc(cc4)C=CC(=O)O)F
Canonical SMILES CACTVS 3.385 Cc1cc(F)ccc1C2=C(Cc3ccc(\C=C\C(O)=O)cc3)c4ccc(O)cc4OC2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(ccc1C2=C(c3ccc(cc3OC2=O)O)Cc4ccc(cc4)/C=C/C(=O)O)F

IUPAC InChI

InChI=1S/C26H19FO5/c1-15-12-18(27)7-9-20(15)25-22(21-10-8-19(28)14-23(21)32-26(25)31)13-17-4-2-16(3-5-17)6-11-24(29)30/h2-12,14,28H,13H2,1H3,(H,29,30)/b11-6+

IUPAC InChI key

OESYVSZPQCBFQS-IZZDOVSWSA-N
85Z

wwPDB Information

Atom count

51 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-27

Last modified at

2015-04-17

Status

Released

Obsoleted

Not Assigned