Chemical Components in the PDB

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DLM : Summary

Code

DLM

One-letter code

X

Molecule name

3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium

Synonyms

Delphinidin

Systematic names

ProgramVersionName
ACDLabs 12.01 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium
OpenEye OEToolkits 1.7.6 2-[3,4,5-tris(oxidanyl)phenyl]chromenylium-3,5,7-triol

Formula

C15 H11 O7

Formal charge

1

Molecular weight

303.244 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1cc(cc(O)c1O)c3[o+]c2cc(O)cc(O)c2cc3O
SMILES CACTVS 3.385 Oc1cc(O)c2cc(O)c([o+]c2c1)c3cc(O)c(O)c(O)c3
SMILES OpenEye OEToolkits 1.7.6 c1c(cc(c(c1O)O)O)c2c(cc3c(cc(cc3[o+]2)O)O)O
Canonical SMILES CACTVS 3.385 Oc1cc(O)c2cc(O)c([o+]c2c1)c3cc(O)c(O)c(O)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(cc(c(c1O)O)O)c2c(cc3c(cc(cc3[o+]2)O)O)O

IUPAC InChI

InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1

IUPAC InChI key

JKHRCGUTYDNCLE-UHFFFAOYSA-O
DLM

wwPDB Information

Atom count

33 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-15

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned