49A

4,9-AMINO-2,4-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID

Created:	2000-07-26
Last modified:	2020-07-17

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1 entries where 49A is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	5
Bond Count	39
Aromatic Bond Count	0

2D diagram of 49A

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Chemical Component Summary
Name	4,9-AMINO-2,4-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID
Systematic Name (OpenEye OEToolkits)	(4S,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-amino-1,2-dihydroxy-propyl]-5,6-dihydro-4H-pyran-2-carboxylic acid
Formula	C₁₁ H₁₉ N₃ O₆
Molecular Weight	289.285
Type	D-SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C=1OC(C(O)C(O)CN)C(NC(=O)C)C(C=1)N
SMILES	CACTVS	3.341	CC(=O)N[CH]1[CH](N)C=C(O[CH]1[CH](O)[CH](O)CN)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)NC1C(C=C(OC1C(C(CN)O)O)C(=O)O)N
Canonical SMILES	CACTVS	3.341	CC(=O)N[C@@H]1[C@@H](N)C=C(O[C@H]1[C@H](O)[C@H](O)CN)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CN)O)O)C(=O)O)N
InChI	InChI	1.03	InChI=1S/C11H19N3O6/c1-4(15)14-8-5(13)2-7(11(18)19)20-10(8)9(17)6(16)3-12/h2,5-6,8-10,16-17H,3,12-13H2,1H3,(H,14,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
InChIKey	InChI	1.03	XDWUALXMEIYOQM-UFGQHTETSA-N

Related Resource References

Resource Name	Reference
PubChem	445535
ChEMBL	CHEMBL141088

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