HGR

Hygromycin A

Created:	2015-09-08
Last modified:	2015-11-11

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9 entries where HGR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	10
Bond Count	68
Aromatic Bond Count	0

2D diagram of HGR

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Chemical Component Summary
Name	Hygromycin A
Systematic Name (OpenEye OEToolkits)	(E)-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-tris(oxidanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[4-[(2S,3S,4S,5S)-5-ethanoyl-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanylidene-cyclohexa-1,4-dien-1-yl]-2-methyl-prop-2-enamide
Formula	C₂₃ H₂₉ N O₁₂
Molecular Weight	511.476
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C=1C(=O)C(=CCC=1[C@H]=C(C(NC3C(O)C(C2C(OCO2)C3O)O)=O)C)OC4OC(C(O)C4O)C(C)=O
SMILES	CACTVS	3.385	CC(=O)[CH]1O[CH](OC2=CCC(=CC2=O)C=C(C)C(=O)N[CH]3[CH](O)[CH](O)[CH]4OCO[CH]4[CH]3O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.9.2	CC(=CC1=CC(=O)C(=CC1)OC2C(C(C(O2)C(=O)C)O)O)C(=O)NC3C(C(C4C(C3O)OCO4)O)O
Canonical SMILES	CACTVS	3.385	CC(=O)[C@H]1O[C@@H](OC2=CCC(=CC2=O)/C=C(C)/C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.9.2	C/C(=C\C1=CC(=O)C(=CC1)O[C@H]2[C@H]([C@@H]([C@H](O2)C(=O)C)O)O)/C(=O)N[C@@H]3[C@@H]([C@H]([C@@H]4[C@H]([C@@H]3O)OCO4)O)O
InChI	InChI	1.03	InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h4-6,13-21,23,27-31H,3,7H2,1-2H3,(H,24,32)/b8-5+/t13-,14+,15-,16-,17+,18+,19-,20+,21-,23-/m1/s1
InChIKey	InChI	1.03	LDTRVHIISSLXOQ-IIHALWDASA-N

Related Resource References

Resource Name	Reference
PubChem	137349514

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.