Chemical Components in the PDB

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6CS : Summary

Code

6CS

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C6 H10 N2 O3

Formal charge

0

Molecular weight

158.155 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1N=C(NCC1O)C
SMILES CACTVS 3.341 CC1=N[CH]([CH](O)CN1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1=NC(C(CN1)O)C(=O)O
Canonical SMILES CACTVS 3.341 CC1=N[C@@H]([C@@H](O)CN1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=N[C@@H]([C@H](CN1)O)C(=O)O

IUPAC InChI

InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1

IUPAC InChI key

KIIBBJKLKFTNQO-WHFBIAKZSA-N
6CS

wwPDB Information

Atom count

21 (11 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