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XYE

Summary

Name:	tert-butyl 3-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate
Formula:	C23 H32 Cl N3 O3
Formal charge:	0
Formula weight:	433.971 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	tert-butyl 3-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate
OpenEye OEToolkits	2.0.7	~{tert}-butyl 3-[(2-~{tert}-butyl-4-chloranyl-5-methyl-phenoxy)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)c1cc(Cl)c(C)cc1OCc1n[NH]c2CCN(Cc21)C(=O)OC(C)(C)C
InChI	InChI	1.06	InChI=1S/C23H32ClN3O3/c1-14-10-20(16(11-17(14)24)22(2,3)4)29-13-19-15-12-27(9-8-18(15)25-26-19)21(28)30-23(5,6)7/h10-11H,8-9,12-13H2,1-7H3,(H,25,26)
InChIKey	InChI	1.06	AEKYEOXDOBSHHC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(OCc2n[nH]c3CCN(Cc23)C(=O)OC(C)(C)C)c(cc1Cl)C(C)(C)C
SMILES	CACTVS	3.385	Cc1cc(OCc2n[nH]c3CCN(Cc23)C(=O)OC(C)(C)C)c(cc1Cl)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1Cl)C(C)(C)C)OCc2c3c([nH]n2)CCN(C3)C(=O)OC(C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1Cl)C(C)(C)C)OCc2c3c([nH]n2)CCN(C3)C(=O)OC(C)(C)C

251801

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