KYY

2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide

Created:	2019-01-24
Last modified:	2019-08-14

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1 entries where KYY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	21

2D diagram of KYY

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Chemical Component Summary
Name	2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide
Systematic Name (OpenEye OEToolkits)	2-[[3-fluoranyl-4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methyl]-3-oxidanyl-1-benzofuran-7-carboxamide
Formula	C₁₇ H₁₂ F N₅ O₃
Molecular Weight	353.307
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(c(cc1Cc3oc2c(cccc2c3O)C(=O)N)F)c4nnnn4
SMILES	CACTVS	3.385	NC(=O)c1cccc2c(O)c(Cc3ccc(c(F)c3)c4[nH]nnn4)oc12
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(oc2c(c1)C(=O)N)Cc3ccc(c(c3)F)c4[nH]nnn4)O
Canonical SMILES	CACTVS	3.385	NC(=O)c1cccc2c(O)c(Cc3ccc(c(F)c3)c4[nH]nnn4)oc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(oc2c(c1)C(=O)N)Cc3ccc(c(c3)F)c4[nH]nnn4)O
InChI	InChI	1.03	InChI=1S/C17H12FN5O3/c18-12-6-8(4-5-9(12)17-20-22-23-21-17)7-13-14(24)10-2-1-3-11(16(19)25)15(10)26-13/h1-6,24H,7H2,(H2,19,25)(H,20,21,22,23)
InChIKey	InChI	1.03	QEAANEIMWKHZNN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	138811010

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.