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Summary Geometry Related PDB entries

Q3A

Summary

Name:	8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine
Formula:	C23 H22 F N5 O3 S
Formal charge:	0
Formula weight:	467.516 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine
OpenEye OEToolkits	2.0.7	8-(2,6-dimethylpyridin-3-yl)-~{N}-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-imidazo[1,5-c]pyrimidin-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(c(c1CCOc1cc2)CNc3n5c(c(cn3)c4ccc(C)nc4C)c(S(=O)(C)=O)nc5)F
InChI	InChI	1.03	InChI=1S/C23H22FN5O3S/c1-13-4-5-15(14(2)28-13)18-11-26-23(29-12-27-22(21(18)29)33(3,30)31)25-10-17-16-8-9-32-20(16)7-6-19(17)24/h4-7,11-12H,8-10H2,1-3H3,(H,25,26)
InChIKey	InChI	1.03	BXNZBHMPQIUISX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(c(C)n1)c2cnc(NCc3c(F)ccc4OCCc34)n5cnc(c25)[S](C)(=O)=O
SMILES	CACTVS	3.385	Cc1ccc(c(C)n1)c2cnc(NCc3c(F)ccc4OCCc34)n5cnc(c25)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(c(n1)C)c2cnc(n3c2c(nc3)S(=O)(=O)C)NCc4c(ccc5c4CCO5)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(n1)C)c2cnc(n3c2c(nc3)S(=O)(=O)C)NCc4c(ccc5c4CCO5)F

223790

數據於2024-08-14公開中

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