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Summary Geometry Related PDB entries

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Summary

Name:	3-(5-fluoro-6-iodo-1-methyl-1H-indol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)-1H-pyrrole-2,5-dione
Formula:	C22 H14 F I N2 O4
Formal charge:	0
Formula weight:	516.26 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(5-fluoro-6-iodo-1-methyl-1H-indol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)-1H-pyrrole-2,5-dione
OpenEye OEToolkits	1.7.2	3-(5-fluoranyl-6-iodanyl-1-methyl-indol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)pyrrole-2,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Ic1cc2c(cc1F)c(cn2C)C=5C(=O)NC(=O)C=5c3c4cccc(OC)c4oc3
InChI	InChI	1.03	InChI=1S/C22H14FIN2O4/c1-26-8-12(11-6-14(23)15(24)7-16(11)26)18-19(22(28)25-21(18)27)13-9-30-20-10(13)4-3-5-17(20)29-2/h3-9H,1-2H3,(H,25,27,28)
InChIKey	InChI	1.03	JBKILIGSDAQHSL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1cccc2c1occ2C3=C(C(=O)NC3=O)c4cn(C)c5cc(I)c(F)cc45
SMILES	CACTVS	3.370	COc1cccc2c1occ2C3=C(C(=O)NC3=O)c4cn(C)c5cc(I)c(F)cc45
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cn1cc(c2c1cc(c(c2)F)I)C3=C(C(=O)NC3=O)c4coc5c4cccc5OC
SMILES	OpenEye OEToolkits	1.7.2	Cn1cc(c2c1cc(c(c2)F)I)C3=C(C(=O)NC3=O)c4coc5c4cccc5OC

222926

数据于2024-07-24公开中

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