KWS

{2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

Created:	2011-11-18
Last modified:	2024-09-27

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2 entries where KWS is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	2
Bond Count	29
Aromatic Bond Count	0

2D diagram of KWS

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Chemical Component Summary
Name	{2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Synonyms	PEPTIDE DERIVED CHROMOPHORE
Systematic Name (OpenEye OEToolkits)	2-[2-[(1R,2R)-1-azanyl-2-oxidanyl-propyl]-4-methylidene-5-oxidanylidene-imidazol-1-yl]ethanoic acid
Formula	C₉ H₁₃ N₃ O₄
Molecular Weight	227.217
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)=C
SMILES	CACTVS	3.370	C[CH](O)[CH](N)C1=NC(=C)C(=O)N1CC(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CC(C(C1=NC(=C)C(=O)N1CC(=O)O)N)O
Canonical SMILES	CACTVS	3.370	C[C@@H](O)[C@H](N)C1=NC(=C)C(=O)N1CC(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@H]([C@@H](C1=NC(=C)C(=O)N1CC(=O)O)N)O
InChI	InChI	1.03	InChI=1S/C9H13N3O4/c1-4-9(16)12(3-6(14)15)8(11-4)7(10)5(2)13/h5,7,13H,1,3,10H2,2H3,(H,14,15)/t5-,7+/m1/s1
InChIKey	InChI	1.03	XVNVRKWEENONTK-VDTYLAMSSA-N

Related Resource References

Resource Name	Reference
PubChem	137349666

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