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NAT : Summary

Code

NAT

One-letter code

X

Molecule name

ETHYL 4-(3-HYDROXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE

Systematic names

ProgramVersionName
ACDLabs 10.04 ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
OpenEye OEToolkits 1.5.0 ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Formula

C14 H16 N2 O3 S

Formal charge

0

Molecular weight

292.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S=C2NC(c1cc(O)ccc1)C(=C(N2)C)C(=O)OCC
SMILES CACTVS 3.341 CCOC(=O)C1=C(C)NC(=S)N[CH]1c2cccc(O)c2
SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)C1=C(NC(=S)NC1c2cccc(c2)O)C
Canonical SMILES CACTVS 3.341 CCOC(=O)C1=C(C)NC(=S)N[C@H]1c2cccc(O)c2
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)C1=C(NC(=S)N[C@H]1c2cccc(c2)O)C

IUPAC InChI

InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1

IUPAC InChI key

LOBCDGHHHHGHFA-LBPRGKRZSA-N
NAT

wwPDB Information

Atom count

36 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-21

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned