creatine   Click here for help

GtoPdb Ligand ID: 4496

PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 90.41
Molecular weight 131.07
XLogP -2.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CN(C(=N)N)C
Isomeric SMILES OC(=O)CN(C(=N)N)C
InChI InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
InChI Key CVSVTCORWBXHQV-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
2-(1-methylcarbamimidamido)acetic acid
Database Links Click here for help
CAS Registry No. 57-00-1 (source: Scifinder)
ChEBI CHEBI:16919
ChEMBL Ligand CHEMBL283800
DrugBank Ligand DB00148
DrugCentral Ligand 4661
GtoPdb PubChem SID 178101224
PubChem CID 586
RCSB PDB Ligand CRN
Search Google for chemical match using the InChIKey CVSVTCORWBXHQV-UHFFFAOYSA-N
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Search UniChem for chemical match using the InChIKey CVSVTCORWBXHQV-UHFFFAOYSA-N
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Wikipedia Creatine