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Summary Geometry Related PDB entries

K9Y

Summary

Name:	1-[4-(6-amino-9H-purin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
Formula:	C26 H27 N9 O
Formal charge:	0
Formula weight:	481.552 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[4-(6-amino-9H-purin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
OpenEye OEToolkits	1.7.6	1-[4-(6-aminopurin-9-yl)phenyl]-3-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc3ccc(n1c2ncnc(N)c2nc1)cc3)Nc5cc(nn5c4ccc(cc4)C)C(C)(C)C
InChI	InChI	1.03	InChI=1S/C26H27N9O/c1-16-5-9-19(10-6-16)35-21(13-20(33-35)26(2,3)4)32-25(36)31-17-7-11-18(12-8-17)34-15-30-22-23(27)28-14-29-24(22)34/h5-15H,1-4H3,(H2,27,28,29)(H2,31,32,36)
InChIKey	InChI	1.03	INQBVHWEOAKYED-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(cc3)n4cnc5c(N)ncnc45)C(C)(C)C
SMILES	CACTVS	3.370	Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(cc3)n4cnc5c(N)ncnc45)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)n4cnc5c4ncnc5N
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)n4cnc5c4ncnc5N

223532

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