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Summary Geometry Related PDB entries

V72

Summary

Name:	N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide
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	N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide
OpenEye OEToolkits	2.0.7	~{N}-methyl-~{N}-[3-methyl-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-cyclobutyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCC(=O)N(C)C1CC(C)(C1)Oc1nc(cn2nccc12)c1cn(C)nc1
InChI	InChI	1.06	InChI=1S/C19H24N6O2/c1-5-17(26)24(4)14-8-19(2,9-14)27-18-16-6-7-20-25(16)12-15(22-18)13-10-21-23(3)11-13/h6-7,10-12,14H,5,8-9H2,1-4H3/t14-,19-
InChIKey	InChI	1.06	MOIIQKULMWBCCK-QUWSVYMGSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N(C)[C@H]1C[C@](C)(C1)Oc2nc(cn3nccc23)c4cnn(C)c4
SMILES	CACTVS	3.385	CCC(=O)N(C)[CH]1C[C](C)(C1)Oc2nc(cn3nccc23)c4cnn(C)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N(C)C1CC(C1)(C)Oc2c3ccnn3cc(n2)c4cnn(c4)C
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N(C)C1CC(C1)(C)Oc2c3ccnn3cc(n2)c4cnn(c4)C

223790

PDB entries from 2024-08-14

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