Chemical Components in the PDB

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T7H : Summary

Code

T7H

One-letter code

X

Molecule name

3-({2-[(carboxymethyl)amino]ethyl}sulfanyl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-({2-[(carboxymethyl)amino]ethyl}sulfanyl)propanoic acid
OpenEye OEToolkits 2.0.7 3-[2-(2-hydroxy-2-oxoethylamino)ethylsulfanyl]propanoic acid

Formula

C7 H13 N O4 S

Formal charge

0

Molecular weight

207.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(=O)CNCCSCCC(=O)O
SMILES CACTVS 3.385 OC(=O)CCSCCNCC(O)=O
SMILES OpenEye OEToolkits 2.0.7 C(CSCCNCC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCSCCNCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C(CSCCNCC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C7H13NO4S/c9-6(10)1-3-13-4-2-8-5-7(11)12/h8H,1-5H2,(H,9,10)(H,11,12)

IUPAC InChI key

CKNRVCNEJKWKTH-UHFFFAOYSA-N
T7H

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-19

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned