Chemical Components in the PDB

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UBA : Summary

Code

UBA

One-letter code

X

Molecule name

(S)-1-(2-AMINO-2-CARBOXYETHYL)-3(2-CARBOXYTHIOPHENE-3-YL-METHYL)-5-METHYLPYRIMIDINE-2,4-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)thiophene-2-carboxylic acid
OpenEye OEToolkits 1.5.0 3-[[3-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-5-methyl-2,6-dioxo-pyrimidin-1-yl]methyl]thiophene-2-carboxylic acid

Formula

C14 H15 N3 O6 S

Formal charge

0

Molecular weight

353.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CN1C(=O)N(C(=O)C(=C1)C)Cc2c(scc2)C(=O)O
SMILES CACTVS 3.341 CC1=CN(C[CH](N)C(O)=O)C(=O)N(Cc2ccsc2C(O)=O)C1=O
SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)N(C1=O)Cc2ccsc2C(=O)O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 CC1=CN(C[C@H](N)C(O)=O)C(=O)N(Cc2ccsc2C(O)=O)C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)N(C1=O)Cc2ccsc2C(=O)O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C14H15N3O6S/c1-7-4-16(6-9(15)12(19)20)14(23)17(11(7)18)5-8-2-3-24-10(8)13(21)22/h2-4,9H,5-6,15H2,1H3,(H,19,20)(H,21,22)/t9-/m0/s1

IUPAC InChI key

ZTAZUCRXCRXNSU-VIFPVBQESA-N
UBA

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned