I57

2,6-anhydro-3,4,5-trideoxy-5-[(2-methylpropanoyl)amino]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-D-galacto-non-2-en onic acid

Created:	2016-07-21
Last modified:	2020-07-17

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1 entries where I57 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	5
Bond Count	60
Aromatic Bond Count	11

2D diagram of I57

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Chemical Component Summary
Name	2,6-anhydro-3,4,5-trideoxy-5-[(2-methylpropanoyl)amino]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-D-galacto-non-2-en onic acid
Synonyms	(2~{R},3~{R},4~{S})-3-(2-methylpropanoylamino)-4-(4-phenyl-1,2,3-triazol-1-yl)-2-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)pro pyl]-3,4-dihydro-2~{H}-pyran-6-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{R},4~{S})-3-(2-methylpropanoylamino)-4-(4-phenyl-1,2,3-triazol-1-yl)-2-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)pro pyl]-3,4-dihydro-2~{H}-pyran-6-carboxylic acid
Formula	C₂₁ H₂₆ N₄ O₇
Molecular Weight	446.454
Type	D-SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)C(=O)N[CH]1[CH](OC(=C[CH]1n2cc(nn2)c3ccccc3)C(O)=O)[CH](O)[CH](O)CO
SMILES	OpenEye OEToolkits	2.0.5	CC(C)C(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)n2cc(nn2)c3ccccc3
Canonical SMILES	CACTVS	3.385	CC(C)C(=O)N[C@H]1[C@@H](OC(=C[C@@H]1n2cc(nn2)c3ccccc3)C(O)=O)[C@H](O)[C@H](O)CO
Canonical SMILES	OpenEye OEToolkits	2.0.5	CC(C)C(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)n2cc(nn2)c3ccccc3
InChI	InChI	1.03	InChI=1S/C21H26N4O7/c1-11(2)20(29)22-17-14(25-9-13(23-24-25)12-6-4-3-5-7-12)8-16(21(30)31)32-19(17)18(28)15(27)10-26/h3-9,11,14-15,17-19,26-28H,10H2,1-2H3,(H,22,29)(H,30,31)/t14-,15+,17+,18+,19+/m0/s1
InChIKey	InChI	1.03	OGNVQLDIPUXYDH-ZPKKHLQPSA-N

Related Resource References

Resource Name	Reference
PubChem	78226047
ChEMBL	CHEMBL4173228

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.