Chemical Components in the PDB

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90Q : Summary

Code

90Q

One-letter code

X

Molecule name

(2~{R})-2-(3-chloranyl-4-oxidanyl-phenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-2-(3-chloranyl-4-oxidanyl-phenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

Formula

C15 H11 Cl O5

Formal charge

0

Molecular weight

306.698 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1cc(O)c2C(=O)C[CH](Oc2c1)c3ccc(O)c(Cl)c3
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C2CC(=O)c3c(cc(cc3O2)O)O)Cl)O
Canonical SMILES CACTVS 3.385 Oc1cc(O)c2C(=O)C[C@@H](Oc2c1)c3ccc(O)c(Cl)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1[C@H]2CC(=O)c3c(cc(cc3O2)O)O)Cl)O

IUPAC InChI

InChI=1S/C15H11ClO5/c16-9-3-7(1-2-10(9)18)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-5,13,17-19H,6H2/t13-/m1/s1

IUPAC InChI key

GOSBDBOXKLAPRA-CYBMUJFWSA-N
90Q

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

2021-12-31

Last modified at

2022-12-09

Status

Released

Obsoleted

Not Assigned