Chemical Components in the PDB

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RCA : Summary

Code

RCA

One-letter code

X

Molecule name

6-{[4-(HYDROXYMETHYL)-5-METHYL-2,6-DIOXOHEXAHYDROPYRIMIDIN-5-YL]METHYL}-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE

Synonyms

HYDROXYMETHYL-HYDROTHYMYL-THYMINE
5-[THYMIN-6-YL]METHYL-6-HYDRO-6-HYDROXYMETHYL-THYMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-{[(4R,5R)-4-(hydroxymethyl)-5-methyl-2,6-dioxohexahydropyrimidin-5-yl]methyl}-5-methylpyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.0 6-[[(4R,5R)-4-(hydroxymethyl)-5-methyl-2,6-dioxo-1,3-diazinan-5-yl]methyl]-5-methyl-1H-pyrimidine-2,4-dione

Formula

C12 H16 N4 O5

Formal charge

0

Molecular weight

296.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(CO)C(C(=O)N1)(C)CC2=C(C(=O)NC(=O)N2)C
SMILES CACTVS 3.341 CC1=C(C[C]2(C)[CH](CO)NC(=O)NC2=O)NC(=O)NC1=O
SMILES OpenEye OEToolkits 1.5.0 CC1=C(NC(=O)NC1=O)CC2(C(NC(=O)NC2=O)CO)C
Canonical SMILES CACTVS 3.341 CC1=C(C[C@]2(C)[C@H](CO)NC(=O)NC2=O)NC(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(NC(=O)NC1=O)C[C@@]2([C@@H](NC(=O)NC2=O)CO)C

IUPAC InChI

InChI=1S/C12H16N4O5/c1-5-6(13-10(20)15-8(5)18)3-12(2)7(4-17)14-11(21)16-9(12)19/h7,17H,3-4H2,1-2H3,(H2,13,15,18,20)(H2,14,16,19,21)/t7-,12+/m0/s1

IUPAC InChI key

KBBKHMIEEMSXSM-JVXZTZIISA-N
RCA

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-05-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned