SCI

L-THIOCITRULLINE

Created:	1999-07-08
Last modified:	2011-06-04

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Chemical Details
Formal Charge	0
Atom Count	25
Chiral Atom Count	1
Bond Count	24
Aromatic Bond Count	0

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Chemical Component Summary
Name	L-THIOCITRULLINE
Systematic Name (OpenEye OEToolkits)	(2S)-2-amino-5-[(amino-sulfanyl-methylidene)amino]pentanoic acid
Formula	C₆ H₁₃ N₃ O₂ S
Molecular Weight	191.251
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N)CCC/N=C(\S)N
SMILES	CACTVS	3.341	N[CH](CCCN=C(N)S)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	C(CC(C(=O)O)N)CN=C(N)S
Canonical SMILES	CACTVS	3.341	N[C@@H](CCCN=C(N)S)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C(C[C@@H](C(=O)O)N)C/N=C(/N)\S
InChI	InChI	1.03	InChI=1S/C6H13N3O2S/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
InChIKey	InChI	1.03	BKGWACHYAMTLAF-BYPYZUCNSA-N

Drug Info: DrugBank

DrugBank ID	DB03953
Name	Thiocitrulline
Groups	experimental
Synonyms	Thiocitrulline L-thiocitrulline
Categories	Amides Amino Acids Amino Acids, Diamino Amino Acids, Peptides, and Proteins Enzyme Inhibitors Nitric Oxide Synthase, antagonists & inhibitors Sulfur Compounds
CAS number	156719-37-8

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Nitric oxide synthase, inducible	MACPWKFLFKTKFHQYAMNGEKDINNNVEKAPCATSSPVTQDDLQYHNLS...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682