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Summary Geometry Related PDB entries

B96

Summary

Name:	1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA
Formula:	C31 H37 N5 O3
Formal charge:	0
Formula weight:	527.657 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
OpenEye OEToolkits	1.5.0	3-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)Nc5c3c(cccc3)c(OCCN4CCOCC4)cc5
SMILES_CANONICAL	CACTVS	3.341	Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C
SMILES	CACTVS	3.341	Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(c4c3cccc4)OCCN5CCOCC5
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(c4c3cccc4)OCCN5CCOCC5
InChI	InChI	1.03	InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
InChIKey	InChI	1.03	MVCOAUNKQVWQHZ-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

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