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Summary Geometry Related PDB entries

4JZ

Summary

Name:	1-[5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-{3-[(pyridin-3-yloxy)methyl]-1H-pyrazol-5-yl}urea
Formula:	C24 H27 N7 O2
Formal charge:	0
Formula weight:	445.517 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-[(3E)-5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-{3-[(pyridin-3-yloxy)methyl]-1H-pyrazol-5-yl}urea
OpenEye OEToolkits	1.5.0	1-[5-tert-butyl-2-(4-methylphenyl)-1H-pyrazol-3-ylidene]-3-[5-(pyridin-3-yloxymethyl)-2H-pyrazol-3-yl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(\N=C2/C=C(NN2c1ccc(cc1)C)C(C)(C)C)Nc3cc(nn3)COc4cccnc4
SMILES_CANONICAL	CACTVS	3.341	Cc1ccc(cc1)N2NC(=CC2=NC(=O)Nc3[nH]nc(COc4cccnc4)c3)C(C)(C)C
SMILES	CACTVS	3.341	Cc1ccc(cc1)N2NC(=CC2=NC(=O)Nc3[nH]nc(COc4cccnc4)c3)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1)N2C(=NC(=O)Nc3cc(n[nH]3)COc4cccnc4)C=C(N2)C(C)(C)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1)N2C(=NC(=O)Nc3cc(n[nH]3)COc4cccnc4)C=C(N2)C(C)(C)C
InChI	InChI	1.03	InChI=1S/C24H27N7O2/c1-16-7-9-18(10-8-16)31-22(13-20(30-31)24(2,3)4)27-23(32)26-21-12-17(28-29-21)15-33-19-6-5-11-25-14-19/h5-14,30H,15H2,1-4H3,(H2,26,28,29,32)/b27-22+
InChIKey	InChI	1.03	OGYYVRWSDKOCHJ-HPNDGRJYSA-N

246704

PDB entries from 2025-12-24

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