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Summary Geometry Related PDB entries

U4O

Summary

Name:	[4-[[(4~{E})-4-(furan-2-ylmethylidene)-2,3-dihydro-1~{H}-acridin-9-yl]carbonyl]piperazin-1-yl]-pyridin-2-yl-methanone
Formula:	C29 H26 N4 O3
Formal charge:	0
Formula weight:	478.542 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[4-[[(4~{E})-4-(furan-2-ylmethylidene)-2,3-dihydro-1~{H}-acridin-9-yl]carbonyl]piperazin-1-yl]-pyridin-2-yl-methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H26N4O3/c34-28(25-12-3-4-13-30-25)32-14-16-33(17-15-32)29(35)26-22-9-1-2-11-24(22)31-27-20(7-5-10-23(26)27)19-21-8-6-18-36-21/h1-4,6,8-9,11-13,18-19H,5,7,10,14-17H2/b20-19+
InChIKey	InChI	1.06	PINFHQOHENYZDE-FMQUCBEESA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(N1CCN(CC1)C(=O)c2c3CCC\C(=C/c4occc4)c3nc5ccccc25)c6ccccn6
SMILES	CACTVS	3.385	O=C(N1CCN(CC1)C(=O)c2c3CCCC(=Cc4occc4)c3nc5ccccc25)c6ccccn6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c3c(n2)/C(=C/c4ccco4)/CCC3)C(=O)N5CCN(CC5)C(=O)c6ccccn6
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c3c(n2)C(=Cc4ccco4)CCC3)C(=O)N5CCN(CC5)C(=O)c6ccccn6

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