Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

I4L : Summary

Code

I4L

One-letter code

X

Molecule name

(2~{S})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid

Formula

C24 H22 N2 O12 S

Formal charge

0

Molecular weight

562.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)C[C](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCN(CC4)C(=O)CC(CC(=O)O)(C(=O)O)O
Canonical SMILES CACTVS 3.385 OC(=O)C[C@@](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCN(CC4)C(=O)C[C@](CC(=O)O)(C(=O)O)O

IUPAC InChI

InChI=1S/C24H22N2O12S/c27-16(10-24(36,23(34)35)11-17(28)29)25-5-7-26(8-6-25)39(37,38)15-9-14-18(22(33)21(15)32)20(31)13-4-2-1-3-12(13)19(14)30/h1-4,9,32-33,36H,5-8,10-11H2,(H,28,29)(H,34,35)/t24-/m0/s1

IUPAC InChI key

PYHLNZSMOIJZLQ-DEOSSOPVSA-N
I4L

wwPDB Information

Atom count

61 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-10

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned