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Summary Geometry Related PDB entries

KAO

Summary

Name:	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(pyridin-3-yl)phenyl]urea
Formula:	C26 H27 N5 O
Formal charge:	0
Formula weight:	425.525 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(pyridin-3-yl)phenyl]urea
OpenEye OEToolkits	1.7.6	1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(4-pyridin-3-ylphenyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc2ccc(c1cccnc1)cc2)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C
InChI	InChI	1.03	InChI=1S/C26H27N5O/c1-18-7-13-22(14-8-18)31-24(16-23(30-31)26(2,3)4)29-25(32)28-21-11-9-19(10-12-21)20-6-5-15-27-17-20/h5-17H,1-4H3,(H2,28,29,32)
InChIKey	InChI	1.03	JMQOIKOCLOMDPW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(cc3)c4cccnc4)C(C)(C)C
SMILES	CACTVS	3.370	Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(cc3)c4cccnc4)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)c4cccnc4
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)c4cccnc4

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