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Summary Geometry Related PDB entries

R39

Summary

Name:	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea
Synonyms:	1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-morpholinoethoxy)phenyl)urea
Formula:	C27 H35 N5 O3
Formal charge:	0
Formula weight:	477.599 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)phenyl]urea
OpenEye OEToolkits	1.5.0	3-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-1-[4-(2-morpholin-4-ylethoxy)phenyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)Nc4ccc(OCCN3CCOCC3)cc4
SMILES_CANONICAL	CACTVS	3.341	Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)cc3)C(C)(C)C
SMILES	CACTVS	3.341	Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)cc3)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)OCCN4CCOCC4
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)OCCN4CCOCC4
InChI	InChI	1.03	InChI=1S/C27H35N5O3/c1-20-5-9-22(10-6-20)32-25(19-24(30-32)27(2,3)4)29-26(33)28-21-7-11-23(12-8-21)35-18-15-31-13-16-34-17-14-31/h5-12,19H,13-18H2,1-4H3,(H2,28,29,33)
InChIKey	InChI	1.03	FRZNJFWQVYAVCE-UHFFFAOYSA-N

219140

PDB entries from 2024-05-01

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