77K

5-(4-fluorophenyl)-2,3-dihydroxy-N-[(1-methylimidazol-4-yl)methyl]benzamide

Created:	2016-09-08
Last modified:	2017-08-30

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1 entries where 77K is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	17

2D diagram of 77K

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Chemical Component Summary
Name	5-(4-fluorophenyl)-2,3-dihydroxy-N-[(1-methylimidazol-4-yl)methyl]benzamide
Systematic Name (OpenEye OEToolkits)	5-(4-fluorophenyl)-N-[(1-methylimidazol-4-yl)methyl]-2,3-bis(oxidanyl)benzamide
Formula	C₁₈ H₁₆ F N₃ O₃
Molecular Weight	341.336
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCc3ncn(C)c3)O)O
SMILES	CACTVS	3.385	Cn1cnc(CNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3)c1
SMILES	OpenEye OEToolkits	1.7.6	Cn1cc(nc1)CNC(=O)c2cc(cc(c2O)O)c3ccc(cc3)F
Canonical SMILES	CACTVS	3.385	Cn1cnc(CNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cn1cc(nc1)CNC(=O)c2cc(cc(c2O)O)c3ccc(cc3)F
InChI	InChI	1.03	InChI=1S/C18H16FN3O3/c1-22-9-14(21-10-22)8-20-18(25)15-6-12(7-16(23)17(15)24)11-2-4-13(19)5-3-11/h2-7,9-10,23-24H,8H2,1H3,(H,20,25)
InChIKey	InChI	1.03	ICFMTNZFOIXRGG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	129900127

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.