Chemical Components in the PDB

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E6K : Summary

Code

E6K

One-letter code

X

Molecule name

5-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)amino]pentanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)amino]pentanoic acid
OpenEye OEToolkits 2.0.7 5-[[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylamino]pentanoic acid

Formula

C19 H17 N O8 S

Formal charge

0

Molecular weight

419.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCCCNS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
SMILES CACTVS 3.385 OC(=O)CCCCN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)NCCCCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCCCN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)NCCCCC(=O)O

IUPAC InChI

InChI=1S/C19H17NO8S/c21-14(22)7-3-4-8-20-29(27,28)13-9-12-15(19(26)18(13)25)17(24)11-6-2-1-5-10(11)16(12)23/h1-2,5-6,9,20,25-26H,3-4,7-8H2,(H,21,22)

IUPAC InChI key

QKSBODUPEIWERR-UHFFFAOYSA-N
E6K

wwPDB Information

Atom count

46 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-02

Last modified at

2022-03-11

Status

Released

Obsoleted

Not Assigned