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Summary Geometry Related PDB entries

LS7

Summary

Name:	N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C21 H23 N5 O3
Formal charge:	0
Formula weight:	393.439 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-(2,2-dimethyl-6-morpholin-4-yl-3~{H}-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c51c(cc(c(c1)NC(=O)c2cnn3c2nccc3)N4CCOCC4)OC(C5)(C)C
InChI	InChI	1.03	InChI=1S/C21H23N5O3/c1-21(2)12-14-10-16(17(11-18(14)29-21)25-6-8-28-9-7-25)24-20(27)15-13-23-26-5-3-4-22-19(15)26/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,24,27)
InChIKey	InChI	1.03	LGCXMCBXSOYDBH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2O1)N5CCOCC5
SMILES	CACTVS	3.385	CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2O1)N5CCOCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(Cc2cc(c(cc2O1)N3CCOCC3)NC(=O)c4cnn5c4nccc5)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(Cc2cc(c(cc2O1)N3CCOCC3)NC(=O)c4cnn5c4nccc5)C

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