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Summary Geometry Related PDB entries

JYU

Summary

Name:	N-(1-tert-butyl-3-methyl-1H-pyrazol-5-yl)-1-phenyl-3-{[(pyridin-2-yl)oxy]methyl}-1H-thieno[2,3-c]pyrazole-5-carboxamide
Formula:	C26 H26 N6 O2 S
Formal charge:	0
Formula weight:	486.589 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(1-tert-butyl-3-methyl-1H-pyrazol-5-yl)-1-phenyl-3-{[(pyridin-2-yl)oxy]methyl}-1H-thieno[2,3-c]pyrazole-5-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-(2-~{tert}-butyl-5-methyl-pyrazol-3-yl)-1-phenyl-3-(pyridin-2-yloxymethyl)thieno[2,3-c]pyrazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)n1nc(C)cc1NC(=O)c1cc2c(nn(c3ccccc3)c2s1)COc1ccccn1
InChI	InChI	1.03	InChI=1S/C26H26N6O2S/c1-17-14-22(32(29-17)26(2,3)4)28-24(33)21-15-19-20(16-34-23-12-8-9-13-27-23)30-31(25(19)35-21)18-10-6-5-7-11-18/h5-15H,16H2,1-4H3,(H,28,33)
InChIKey	InChI	1.03	LSJMZKRQOHLGQC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(NC(=O)c2sc3n(nc(COc4ccccn4)c3c2)c5ccccc5)n(n1)C(C)(C)C
SMILES	CACTVS	3.385	Cc1cc(NC(=O)c2sc3n(nc(COc4ccccn4)c3c2)c5ccccc5)n(n1)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(n(n1)C(C)(C)C)NC(=O)c2cc3c(nn(c3s2)c4ccccc4)COc5ccccn5
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(n(n1)C(C)(C)C)NC(=O)c2cc3c(nn(c3s2)c4ccccc4)COc5ccccn5

221716

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