Chemical Components in the PDB

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4CI : Summary

Code

4CI

One-letter code

X

Molecule name

N-[3',6'-bis(oxidanyl)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-5-yl]methanethioamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[3',6'-bis(oxidanyl)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-5-yl]methanethioamide

Formula

C21 H13 N O5 S

Formal charge

0

Molecular weight

391.397 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccc2c(Oc3cc(O)ccc3[C]24OC(=O)c5cc(NC=S)ccc45)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1NC=S)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O
Canonical SMILES CACTVS 3.385 Oc1ccc2c(Oc3cc(O)ccc3[C@@]24OC(=O)c5cc(NC=S)ccc45)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1NC=S)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O

IUPAC InChI

InChI=1S/C21H13NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-10,23-24H,(H,22,28)

IUPAC InChI key

XXJHFVNZDWPRIR-UHFFFAOYSA-N
4CI

wwPDB Information

Atom count

41 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-27

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned