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Summary Geometry Related PDB entries

UEO

Summary

Name:	1-[(4R)-4-{[(6P,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}azepan-1-yl]propan-1-one
Formula:	C19 H24 N6 O2
Formal charge:	0
Formula weight:	368.433 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(4R)-4-{[(6P,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}azepan-1-yl]propan-1-one
OpenEye OEToolkits	2.0.7	1-[(4~{R})-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCC(=O)N1CCCC(CC1)Oc1nc(cn2nccc12)c1cn(C)nc1
InChI	InChI	1.06	InChI=1S/C19H24N6O2/c1-3-18(26)24-9-4-5-15(7-10-24)27-19-17-6-8-20-25(17)13-16(22-19)14-11-21-23(2)12-14/h6,8,11-13,15H,3-5,7,9-10H2,1-2H3/t15-/m1/s1
InChIKey	InChI	1.06	ZGDYATLTXZZPSE-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCC[C@H](CC1)Oc2nc(cn3nccc23)c4cnn(C)c4
SMILES	CACTVS	3.385	CCC(=O)N1CCC[CH](CC1)Oc2nc(cn3nccc23)c4cnn(C)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCC[C@H](CC1)Oc2c3ccnn3cc(n2)c4cnn(c4)C
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCCC(CC1)Oc2c3ccnn3cc(n2)c4cnn(c4)C

222624

PDB entries from 2024-07-17

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