Chemical Components in the PDB

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I7K : Summary

Code

I7K

One-letter code

X

Molecule name

1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-4-carboxylic acid
OpenEye OEToolkits 2.0.7 1-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperidine-4-carboxylic acid

Formula

C20 H17 N O8 S

Formal charge

0

Molecular weight

431.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCC(CC1)C(=O)O
SMILES CACTVS 3.385 OC(=O)C1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCC(CC4)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)C1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCC(CC4)C(=O)O

IUPAC InChI

InChI=1S/C20H17NO8S/c22-16-11-3-1-2-4-12(11)17(23)15-13(16)9-14(18(24)19(15)25)30(28,29)21-7-5-10(6-8-21)20(26)27/h1-4,9-10,24-25H,5-8H2,(H,26,27)

IUPAC InChI key

GAZMUVGYYAVFHP-UHFFFAOYSA-N
I7K

wwPDB Information

Atom count

47 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-20

Last modified at

2022-03-11

Status

Released

Obsoleted

Not Assigned