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Summary Geometry Related PDB entries

N64

Summary

Name:	N-(5-methyl-1,2-oxazol-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propyl]urea
Formula:	C18 H25 N5 O2
Formal charge:	0
Formula weight:	343.423 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(5-methyl-1,2-oxazol-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propyl]urea
OpenEye OEToolkits	2.0.6	1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(CCCN2CCN(c1ccccc1)CC2)C(Nc3cc(C)on3)=O
InChI	InChI	1.03	InChI=1S/C18H25N5O2/c1-15-14-17(21-25-15)20-18(24)19-8-5-9-22-10-12-23(13-11-22)16-6-3-2-4-7-16/h2-4,6-7,14H,5,8-13H2,1H3,(H2,19,20,21,24)
InChIKey	InChI	1.03	SQDJJFWPLCTNDD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1onc(NC(=O)NCCCN2CCN(CC2)c3ccccc3)c1
SMILES	CACTVS	3.385	Cc1onc(NC(=O)NCCCN2CCN(CC2)c3ccccc3)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(no1)NC(=O)NCCCN2CCN(CC2)c3ccccc3
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(no1)NC(=O)NCCCN2CCN(CC2)c3ccccc3

222624

数据于2024-07-17公开中

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