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Summary Geometry Related PDB entries

G9K

Summary

Name:	[2-(1H-indol-3-yl)-1H-imidazol-4-yl](8-methoxy-1,4-benzodioxin-6-yl)methanone
Formula:	C21 H15 N3 O4
Formal charge:	0
Formula weight:	373.362 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[2-(1H-indol-3-yl)-1H-imidazol-4-yl](8-methoxy-1,4-benzodioxin-6-yl)methanone
OpenEye OEToolkits	2.0.6	[2-(1~{H}-indol-3-yl)-1~{H}-imidazol-4-yl]-(5-methoxy-1,4-benzodioxin-7-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc2c1c(OC=CO1)cc(c2)C(c3cnc(n3)c5c4c(cccc4)nc5)=O
InChI	InChI	1.03	InChI=1S/C21H15N3O4/c1-26-17-8-12(9-18-20(17)28-7-6-27-18)19(25)16-11-23-21(24-16)14-10-22-15-5-3-2-4-13(14)15/h2-11,22H,1H3,(H,23,24)
InChIKey	InChI	1.03	MUEAWGZGNIDGNE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc2OC=COc12)C(=O)c3c[nH]c(n3)c4c[nH]c5ccccc45
SMILES	CACTVS	3.385	COc1cc(cc2OC=COc12)C(=O)c3c[nH]c(n3)c4c[nH]c5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1cc(cc2c1OC=CO2)C(=O)c3c[nH]c(n3)c4c[nH]c5c4cccc5
SMILES	OpenEye OEToolkits	2.0.6	COc1cc(cc2c1OC=CO2)C(=O)c3c[nH]c(n3)c4c[nH]c5c4cccc5

219140

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