UBP310   Click here for help

GtoPdb Ligand ID: 4334

Synonyms: UBP 310 | UBP-310
PDB Ligand
Compound class: Synthetic organic

UBP310 is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 172.86
Molecular weight 353.07
XLogP -1.99
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES NC(C(=O)O)Cn1cc(C)c(=O)n(c1=O)Cc1ccsc1C(=O)O
Isomeric SMILES N[C@H](C(=O)O)Cn1cc(C)c(=O)n(c1=O)Cc1ccsc1C(=O)O
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
InChI Key ZTAZUCRXCRXNSU-VIFPVBQESA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[[3-[(2S)-2-amino-3-hydroxy-3-oxopropyl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]thiophene-2-carboxylic acid
Synonyms Click here for help
UBP 310 | UBP-310
Database Links Click here for help
CAS Registry No. 902464-46-4 (source: Scifinder)
ChEMBL Ligand CHEMBL373428
GtoPdb PubChem SID 178101151
PubChem CID 6420160
RCSB PDB Ligand UBA
Search Google for chemical match using the InChIKey ZTAZUCRXCRXNSU-VIFPVBQESA-N
Search Google for chemicals with the same backbone ZTAZUCRXCRXNSU
UniChem Compound Search for chemical match using the InChIKey ZTAZUCRXCRXNSU-VIFPVBQESA-N
UniChem Connectivity Search for chemical match using the InChIKey ZTAZUCRXCRXNSU-VIFPVBQESA-N

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MedChemExpress
UBP310 (links to external site)
Cat. No. HY-107602