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XRI

Summary

Name:	5-tert-butyl-2-methyl-4-({5-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]-1H-pyrazol-3-yl}methoxy)benzonitrile
Formula:	C24 H30 N4 O3
Formal charge:	0
Formula weight:	422.52 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-tert-butyl-2-methyl-4-({5-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]-1H-pyrazol-3-yl}methoxy)benzonitrile
OpenEye OEToolkits	2.0.7	5-~{tert}-butyl-2-methyl-4-[[5-[[(5~{S})-2-oxa-7-azaspiro[4.4]nonan-7-yl]carbonyl]-1~{H}-pyrazol-3-yl]methoxy]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)c1cc(C#N)c(C)cc1OCc1cc([NH]n1)C(=O)N1CCC2(CCOC2)C1
InChI	InChI	1.06	InChI=1S/C24H30N4O3/c1-16-9-21(19(23(2,3)4)10-17(16)12-25)31-13-18-11-20(27-26-18)22(29)28-7-5-24(14-28)6-8-30-15-24/h9-11H,5-8,13-15H2,1-4H3,(H,26,27)/t24-/m0/s1
InChIKey	InChI	1.06	RYNYQPKWTQAPAX-DEOSSOPVSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(OCc2cc([nH]n2)C(=O)N3CC[C@]4(CCOC4)C3)c(cc1C#N)C(C)(C)C
SMILES	CACTVS	3.385	Cc1cc(OCc2cc([nH]n2)C(=O)N3CC[C]4(CCOC4)C3)c(cc1C#N)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1C#N)C(C)(C)C)OCc2cc([nH]n2)C(=O)N3CC[C@@]4(C3)CCOC4
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1C#N)C(C)(C)C)OCc2cc([nH]n2)C(=O)N3CCC4(C3)CCOC4

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