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Summary Geometry Related PDB entries

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Summary

Name:	5-[(1R,3S)-3-aminocyclohexyl]-6-bromo-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C16 H20 Br N7
Formal charge:	0
Formula weight:	390.281 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(1R,3S)-3-aminocyclohexyl]-6-bromo-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits	1.7.0	5-[(1R,3S)-3-azanylcyclohexyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1c(N)n3ncc(c3nc1C2CCCC(N)C2)c4cn(nc4)C
SMILES_CANONICAL	CACTVS	3.370	Cn1cc(cn1)c2cnn3c(N)c(Br)c(nc23)[C@@H]4CCC[C@H](N)C4
SMILES	CACTVS	3.370	Cn1cc(cn1)c2cnn3c(N)c(Br)c(nc23)[CH]4CCC[CH](N)C4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cn1cc(cn1)c2cnn3c2nc(c(c3N)Br)[C@@H]4CCC[C@@H](C4)N
SMILES	OpenEye OEToolkits	1.7.0	Cn1cc(cn1)c2cnn3c2nc(c(c3N)Br)C4CCCC(C4)N
InChI	InChI	1.03	InChI=1S/C16H20BrN7/c1-23-8-10(6-20-23)12-7-21-24-15(19)13(17)14(22-16(12)24)9-3-2-4-11(18)5-9/h6-9,11H,2-5,18-19H2,1H3/t9-,11+/m1/s1
InChIKey	InChI	1.03	CKLKHZYNDIKOOE-KOLCDFICSA-N

222624

数据于2024-07-17公开中

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