Chemical Components in the PDB

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HWB : Summary

Code

HWB

One-letter code

X

Molecule name

cyanidin

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[3,4-bis(oxidanyl)phenyl]chromenylium-3,5,7-triol

Formula

C15 H11 O6

Formal charge

1

Molecular weight

287.244 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1cc(O)c2cc(O)c([o+]c2c1)c3ccc(O)c(O)c3
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1c2c(cc3c(cc(cc3[o+]2)O)O)O)O)O
Canonical SMILES CACTVS 3.385 Oc1cc(O)c2cc(O)c([o+]c2c1)c3ccc(O)c(O)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1c2c(cc3c(cc(cc3[o+]2)O)O)O)O)O

IUPAC InChI

InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1

IUPAC InChI key

VEVZSMAEJFVWIL-UHFFFAOYSA-O
HWB

wwPDB Information

Atom count

32 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-29

Last modified at

2019-12-20

Status

Released

Obsoleted

Not Assigned