KYP

3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide

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

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1 entries where KYP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	22

2D diagram of KYP

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Chemical Component Summary
Name	3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide
Systematic Name (OpenEye OEToolkits)	3-oxidanyl-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)carbonylphenyl]methyl]-1-benzofuran-7-carboxamide
Formula	C₂₅ H₂₃ N₅ O₄
Molecular Weight	457.481
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccc(cc1)Cc2oc3c(cccc3c2O)C(=O)N)N4CCN(CC4)c5ncccn5
SMILES	CACTVS	3.385	NC(=O)c1cccc2c(O)c(Cc3ccc(cc3)C(=O)N4CCN(CC4)c5ncccn5)oc12
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(oc2c(c1)C(=O)N)Cc3ccc(cc3)C(=O)N4CCN(CC4)c5ncccn5)O
Canonical SMILES	CACTVS	3.385	NC(=O)c1cccc2c(O)c(Cc3ccc(cc3)C(=O)N4CCN(CC4)c5ncccn5)oc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(oc2c(c1)C(=O)N)Cc3ccc(cc3)C(=O)N4CCN(CC4)c5ncccn5)O
InChI	InChI	1.03	InChI=1S/C25H23N5O4/c26-23(32)19-4-1-3-18-21(31)20(34-22(18)19)15-16-5-7-17(8-6-16)24(33)29-11-13-30(14-12-29)25-27-9-2-10-28-25/h1-10,31H,11-15H2,(H2,26,32)
InChIKey	InChI	1.03	IJBHYCMXWUDWRG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	138811011

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