Chemical Components in the PDB

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91C : Summary

Code

91C

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C15 H10 Cl2 O5

Formal charge

0

Molecular weight

341.143 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1cc(O)c2C(=O)C[CH](Oc2c1)c3cc(Cl)c(O)c(Cl)c3
SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c(c1Cl)O)Cl)C2CC(=O)c3c(cc(cc3O2)O)O
Canonical SMILES CACTVS 3.385 Oc1cc(O)c2C(=O)C[C@@H](Oc2c1)c3cc(Cl)c(O)c(Cl)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c(c1Cl)O)Cl)[C@H]2CC(=O)c3c(cc(cc3O2)O)O

IUPAC InChI

InChI=1S/C15H10Cl2O5/c16-8-1-6(2-9(17)15(8)21)12-5-11(20)14-10(19)3-7(18)4-13(14)22-12/h1-4,12,18-19,21H,5H2/t12-/m1/s1

IUPAC InChI key

QMQREYZMFZIOBC-GFCCVEGCSA-N
91C

wwPDB Information

Atom count

32 (22 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