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Summary Geometry Related PDB entries

A1B97

Summary

Name:	[(4M)-4-(1H-indazol-4-yl)-1H-imidazol-2-yl](3,4,5-trimethoxyphenyl)methanone
Formula:	C20 H18 N4 O4
Formal charge:	0
Formula weight:	378.381 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	[(4M)-4-(1H-indazol-4-yl)-1H-imidazol-2-yl](3,4,5-trimethoxyphenyl)methanone
OpenEye OEToolkits	3.1.0.0	[4-(1~{H}-indazol-4-yl)-1~{H}-imidazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COc1cc(cc(OC)c1OC)C(=O)c1[NH]cc(n1)c1cccc2[NH]ncc12
InChI	InChI	1.06	InChI=1S/C20H18N4O4/c1-26-16-7-11(8-17(27-2)19(16)28-3)18(25)20-21-10-15(23-20)12-5-4-6-14-13(12)9-22-24-14/h4-10H,1-3H3,(H,21,23)(H,22,24)
InChIKey	InChI	1.06	UZAWIHSDBHPEAB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(OC)c1OC)C(=O)c2[nH]cc(n2)c3cccc4[nH]ncc34
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1OC)C(=O)c2[nH]cc(n2)c3cccc4[nH]ncc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1cc(cc(c1OC)OC)C(=O)c2[nH]cc(n2)c3cccc4c3cn[nH]4
SMILES	OpenEye OEToolkits	3.1.0.0	COc1cc(cc(c1OC)OC)C(=O)c2[nH]cc(n2)c3cccc4c3cn[nH]4

251801

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