Chemical Components in the PDB

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TMC : Summary

Code

TMC

One-letter code

X

Molecule name

1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX-2-YL]-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE

Synonyms

(N)-METHANOCARBA-THYMIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hex-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.0 1-[(1R,2S,4S,5S)-2-hydroxy-1-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]-5-methyl-pyrimidine-2,4-dione

Formula

C12 H16 N2 O4

Formal charge

0

Molecular weight

252.266 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(=CN(C(=O)N1)C3C2C(CO)(C2)C(O)C3)C
SMILES CACTVS 3.341 CC1=CN([CH]2C[CH](O)[C]3(CO)C[CH]23)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)NC1=O)C2CC(C3(C2C3)CO)O
Canonical SMILES CACTVS 3.341 CC1=CN([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@]3([C@@H]2C3)CO)O

IUPAC InChI

InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,9+,12+/m1/s1

IUPAC InChI key

NOWRLNPOENZFHP-ARHDFHRDSA-N
TMC

wwPDB Information

Atom count

34 (18 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

2021-03-01

Status

Released

Obsoleted

Not Assigned