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Summary Geometry Related PDB entries

0YH

Summary

Name:	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea
Formula:	C26 H30 N6 O2
Formal charge:	0
Formula weight:	458.555 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-[3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea
OpenEye OEToolkits	1.7.6	1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[3-(4-methoxy-2-methyl-phenyl)-1H-pyrazol-5-yl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)Nc3cc(nn3)c4c(cc(OC)cc4)C
InChI	InChI	1.03	InChI=1S/C26H30N6O2/c1-16-7-9-18(10-8-16)32-24(15-22(31-32)26(3,4)5)28-25(33)27-23-14-21(29-30-23)20-12-11-19(34-6)13-17(20)2/h7-15H,1-6H3,(H3,27,28,29,30,33)
InChIKey	InChI	1.03	LATBWIWKSPOPNK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccc(c(C)c1)c2cc([nH]n2)NC(=O)Nc3cc(nn3c4ccc(C)cc4)C(C)(C)C
SMILES	CACTVS	3.370	COc1ccc(c(C)c1)c2cc([nH]n2)NC(=O)Nc3cc(nn3c4ccc(C)cc4)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cc(n[nH]3)c4ccc(cc4C)OC
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cc(n[nH]3)c4ccc(cc4C)OC

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