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Summary Geometry Related PDB entries

KKM

Summary

Name:	7-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C16 H16 N4 O3
Formal charge:	0
Formula weight:	312.323 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits	2.0.6	7-oxidanyl-~{N}-[(2~{S})-1-oxidanylpropan-2-yl]-5-phenyl-pyrazolo[1,5-a]pyrimidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccccc1c3cc(O)n2c(c(cn2)C(NC(CO)C)=O)n3
InChI	InChI	1.03	InChI=1S/C16H16N4O3/c1-10(9-21)18-16(23)12-8-17-20-14(22)7-13(19-15(12)20)11-5-3-2-4-6-11/h2-8,10,21-22H,9H2,1H3,(H,18,23)/t10-/m0/s1
InChIKey	InChI	1.03	HXHYZXUIKFXLHE-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](CO)NC(=O)c1cnn2c(O)cc(nc12)c3ccccc3
SMILES	CACTVS	3.385	C[CH](CO)NC(=O)c1cnn2c(O)cc(nc12)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H](CO)NC(=O)c1cnn2c1nc(cc2O)c3ccccc3
SMILES	OpenEye OEToolkits	2.0.6	CC(CO)NC(=O)c1cnn2c1nc(cc2O)c3ccccc3

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