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Summary Geometry Related PDB entries

4MR

Summary

Name:	5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE
Formula:	C24 H22 N6 O4
Formal charge:	0
Formula weight:	458.469 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione
OpenEye OEToolkits	1.5.0	5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinane-2,4,6-trione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C3NC(=O)NC(=O)C3(c2ccc(Oc1ccccc1)cc2)N5CCN(c4ncccn4)CC5
SMILES_CANONICAL	CACTVS	3.341	O=C1NC(=O)C(N2CCN(CC2)c3ncccn3)(C(=O)N1)c4ccc(Oc5ccccc5)cc4
SMILES	CACTVS	3.341	O=C1NC(=O)C(N2CCN(CC2)c3ncccn3)(C(=O)N1)c4ccc(Oc5ccccc5)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)Oc2ccc(cc2)C3(C(=O)NC(=O)NC3=O)N4CCN(CC4)c5ncccn5
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)Oc2ccc(cc2)C3(C(=O)NC(=O)NC3=O)N4CCN(CC4)c5ncccn5
InChI	InChI	1.03	InChI=1S/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)
InChIKey	InChI	1.03	FMKQJGOROFNCGM-UHFFFAOYSA-N

227111

数据于2024-11-06公开中

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