K1R

(2S)-2-AMINO-4-[({[(2R)-2-AMINO-2-CARBOXYETHYL]THIO}AMINO)SULFINYL]BUTANOIC ACID

Created:	2006-03-17
Last modified:	2024-09-27

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1 entries where K1R is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	3
Bond Count	31
Aromatic Bond Count	0

2D diagram of K1R

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Chemical Component Summary
Name	(2S)-2-AMINO-4-[({[(2R)-2-AMINO-2-CARBOXYETHYL]THIO}AMINO)SULFINYL]BUTANOIC ACID
Synonyms	N-THIOSULFOXIMIDE
Systematic Name (OpenEye OEToolkits)	(2S)-2-amino-4-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfanylsulfinamoyl-butanoic acid
Formula	C₇ H₁₅ N₃ O₅ S₂
Molecular Weight	285.341
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(NSCC(N)C(=O)O)CCC(C(=O)O)N
SMILES	CACTVS	3.341	N[CH](CC[S](=O)NSC[CH](N)C(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	C(CS(=O)NSCC(C(=O)O)N)C(C(=O)O)N
Canonical SMILES	CACTVS	3.341	N[C@@H](CC[S@@](=O)NSC[C@H](N)C(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C(C[S@@](=O)NSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
InChI	InChI	1.03	InChI=1S/C7H15N3O5S2/c8-4(6(11)12)1-2-17(15)10-16-3-5(9)7(13)14/h4-5,10H,1-3,8-9H2,(H,11,12)(H,13,14)/t4-,5-,17+/m0/s1
InChIKey	InChI	1.03	DHJNYCBDPASKIW-QJBRIOCBSA-N

Related Resource References

Resource Name	Reference
PubChem	49867184

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