Chemical Components in the PDB

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4CS : Summary

Code

4CS

One-letter code

X

Molecule name

(4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID

Synonyms

ECTOINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits 1.5.0 (4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid

Formula

C6 H10 N2 O2

Formal charge

0

Molecular weight

142.156 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1N=C(NCC1)C
SMILES CACTVS 3.341 CC1=N[CH](CCN1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1=NC(CCN1)C(=O)O
Canonical SMILES CACTVS 3.341 CC1=N[C@@H](CCN1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=N[C@@H](CCN1)C(=O)O

IUPAC InChI

InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1

IUPAC InChI key

WQXNXVUDBPYKBA-YFKPBYRVSA-N
4CS

wwPDB Information

Atom count

20 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned