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Summary Geometry Related PDB entries

A1AV4

Summary

Name:	(1S,4r)-4-[(1P)-5-chloro-1-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-6-yl]-1-(oxetan-3-yl)piperidin-1-ium
Formula:	C19 H23 Cl N5 O
Formal charge:	1
Formula weight:	372.872 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S,4r)-4-[(1P)-5-chloro-1-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-6-yl]-1-(oxetan-3-yl)piperidin-1-ium
OpenEye OEToolkits	2.0.7	5-chloranyl-1-(1-methylpyrazol-4-yl)-6-[1-(oxetan-3-yl)piperidin-1-ium-4-yl]indazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cc(cn1)n1ncc2cc(Cl)c(cc12)C1CC[NH+](CC1)C1COC1
InChI	InChI	1.06	InChI=1S/C19H22ClN5O/c1-23-10-15(9-21-23)25-19-7-17(18(20)6-14(19)8-22-25)13-2-4-24(5-3-13)16-11-26-12-16/h6-10,13,16H,2-5,11-12H2,1H3/p+1
InChIKey	InChI	1.06	QNTMOHJVKJNXDF-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)n2ncc3cc(Cl)c(cc23)C4CC[NH+](CC4)C5COC5
SMILES	CACTVS	3.385	Cn1cc(cn1)n2ncc3cc(Cl)c(cc23)C4CC[NH+](CC4)C5COC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)n2c3cc(c(cc3cn2)Cl)C4CC[NH+](CC4)C5COC5
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)n2c3cc(c(cc3cn2)Cl)C4CC[NH+](CC4)C5COC5

225158

数据于2024-09-18公开中

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