UBC

(S)-1-(2-AMINO-2-CARBOXYETHYL)-3-(2-CARBOXYBENZYL)PYRIMIDINE-2,4-DIONE

Created:	2005-12-07
Last modified:	2011-06-04

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1 entries where UBC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	1
Bond Count	40
Aromatic Bond Count	12

2D diagram of UBC

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Chemical Component Summary
Name	(S)-1-(2-AMINO-2-CARBOXYETHYL)-3-(2-CARBOXYBENZYL)PYRIMIDINE-2,4-DIONE
Systematic Name (OpenEye OEToolkits)	2-[[3-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-2,6-dioxo-pyrimidin-1-yl]methyl]benzoic acid
Formula	C₁₅ H₁₅ N₃ O₆
Molecular Weight	333.296
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1ccccc1CN2C(=O)C=CN(C2=O)CC(N)C(=O)O
SMILES	CACTVS	3.341	N[CH](CN1C=CC(=O)N(Cc2ccccc2C(O)=O)C1=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)CN2C(=O)C=CN(C2=O)CC(C(=O)O)N)C(=O)O
Canonical SMILES	CACTVS	3.341	N[C@@H](CN1C=CC(=O)N(Cc2ccccc2C(O)=O)C1=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)CN2C(=O)C=CN(C2=O)C[C@@H](C(=O)O)N)C(=O)O
InChI	InChI	1.03	InChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-6-5-12(19)18(15(17)24)7-9-3-1-2-4-10(9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)/t11-/m0/s1
InChIKey	InChI	1.03	UUIYULWYHDSXHL-NSHDSACASA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL372797
PubChem	6420161
ChEMBL	CHEMBL372797

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.