KKS

3-hydroxy-5-[(naphthalen-1-yl)methyl]-6-[4-(1H-tetrazol-5-yl)phenyl]pyridin-2(1H)-one

Created:	2019-01-02
Last modified:	2019-05-01

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1 entries where KKS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	22

2D diagram of KKS

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Chemical Component Summary
Name	3-hydroxy-5-[(naphthalen-1-yl)methyl]-6-[4-(1H-tetrazol-5-yl)phenyl]pyridin-2(1H)-one
Systematic Name (OpenEye OEToolkits)	5-(naphthalen-1-ylmethyl)-3-oxidanyl-6-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]-1~{H}-pyridin-2-one
Formula	C₂₃ H₁₇ N₅ O₂
Molecular Weight	395.413
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5cc4cccc(CC=1C=C(O)C(NC=1c2ccc(cc2)c3nnnn3)=O)c4cc5
SMILES	CACTVS	3.385	OC1=CC(=C(NC1=O)c2ccc(cc2)c3[nH]nnn3)Cc4cccc5ccccc45
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)cccc2CC3=C(NC(=O)C(=C3)O)c4ccc(cc4)c5[nH]nnn5
Canonical SMILES	CACTVS	3.385	OC1=CC(=C(NC1=O)c2ccc(cc2)c3[nH]nnn3)Cc4cccc5ccccc45
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)cccc2CC3=C(NC(=O)C(=C3)O)c4ccc(cc4)c5[nH]nnn5
InChI	InChI	1.03	InChI=1S/C23H17N5O2/c29-20-13-18(12-17-6-3-5-14-4-1-2-7-19(14)17)21(24-23(20)30)15-8-10-16(11-9-15)22-25-27-28-26-22/h1-11,13,29H,12H2,(H,24,30)(H,25,26,27,28)
InChIKey	InChI	1.03	PRYYFLRFRLBODL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	138105967

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