Chemical Components in the PDB

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U2M : Summary

Code

U2M

One-letter code

X

Molecule name

(2S)-2-amino-7-sulfanylheptanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-amino-7-sulfanylheptanoic acid
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-7-sulfanyl-heptanoic acid

Formula

C7 H15 N O2 S

Formal charge

0

Molecular weight

177.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(C(O)=O)CCCCCS
SMILES CACTVS 3.385 N[CH](CCCCCS)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C(CCC(C(=O)O)N)CCS
Canonical SMILES CACTVS 3.385 N[C@@H](CCCCCS)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C(CC[C@@H](C(=O)O)N)CCS

IUPAC InChI

InChI=1S/C7H15NO2S/c8-6(7(9)10)4-2-1-3-5-11/h6,11H,1-5,8H2,(H,9,10)/t6-/m0/s1

IUPAC InChI key

QICNSJMVLZSQPX-LURJTMIESA-N
U2M

wwPDB Information

Atom count

26 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-09

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned