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A1ADI : Summary

Code

A1ADI

One-letter code

X

Molecule name

2,2'-(1,4-diazepane-1,4-diyl)di(ethane-1-sulfonic acid)

Systematic names

ProgramVersionName
ACDLabs 12.01 2,2'-(1,4-diazepane-1,4-diyl)di(ethane-1-sulfonic acid)
OpenEye OEToolkits 2.0.7 2-[4-(2-sulfoethyl)-1,4-diazepan-1-yl]ethanesulfonic acid

Formula

C9 H20 N2 O6 S2

Formal charge

0

Molecular weight

316.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)CCN1CCCN(CCS(=O)(=O)O)CC1
SMILES CACTVS 3.385 O[S](=O)(=O)CCN1CCCN(CC1)CC[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 C1CN(CCN(C1)CCS(=O)(=O)O)CCS(=O)(=O)O
Canonical SMILES CACTVS 3.385 O[S](=O)(=O)CCN1CCCN(CC1)CC[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1CN(CCN(C1)CCS(=O)(=O)O)CCS(=O)(=O)O

IUPAC InChI

InChI=1S/C9H20N2O6S2/c12-18(13,14)8-6-10-2-1-3-11(5-4-10)7-9-19(15,16)17/h1-9H2,(H,12,13,14)(H,15,16,17)

IUPAC InChI key

QZTMPPUJIVQNKS-UHFFFAOYSA-N
A1ADI

wwPDB Information

Atom count

39 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-01-22

Last modified at

2024-01-26

Status

Released

Obsoleted

Not Assigned