L-citrulline   

GtoPdb Ligand ID: 722

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 118.44
Molecular weight 175.1
XLogP -3.91
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NC(=O)NCCCC(C(=O)O)N
Isomeric SMILES NC(=O)NCCC[C@@H](C(=O)O)N
InChI InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
InChI Key RHGKLRLOHDJJDR-BYPYZUCNSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S)-2-amino-5-(carbamoylamino)pentanoic acid
Database Links
CAS Registry No. 372-75-8 (source: DrugBank)
ChEBI CHEBI:16349
ChEMBL Ligand CHEMBL444814
DrugBank Ligand DB00155
DrugCentral Ligand 3103
GtoPdb PubChem SID 135650512
PubChem CID 9750
RCSB PDB Ligand CIR
Search Google for chemical match using the InChIKey RHGKLRLOHDJJDR-BYPYZUCNSA-N
Search Google for chemicals with the same backbone RHGKLRLOHDJJDR
Search UniChem for chemical match using the InChIKey RHGKLRLOHDJJDR-BYPYZUCNSA-N
Search UniChem for chemicals with the same backbone RHGKLRLOHDJJDR
Wikipedia Citrulline