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Summary Geometry Related PDB entries

KYP

Summary

Name:	3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide
Formula:	C25 H23 N5 O4
Formal charge:	0
Formula weight:	457.481 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide
OpenEye OEToolkits	2.0.7	3-oxidanyl-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)carbonylphenyl]methyl]-1-benzofuran-7-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccc(cc1)Cc2oc3c(cccc3c2O)C(=O)N)N4CCN(CC4)c5ncccn5
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
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1cccc2c(O)c(Cc3ccc(cc3)C(=O)N4CCN(CC4)c5ncccn5)oc12
SMILES	CACTVS	3.385	NC(=O)c1cccc2c(O)c(Cc3ccc(cc3)C(=O)N4CCN(CC4)c5ncccn5)oc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(c(oc2c(c1)C(=O)N)Cc3ccc(cc3)C(=O)N4CCN(CC4)c5ncccn5)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(oc2c(c1)C(=O)N)Cc3ccc(cc3)C(=O)N4CCN(CC4)c5ncccn5)O

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