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Summary Geometry Related PDB entries

97O

Summary

Name:	6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-2~{H}-benzo[e]indazole
Formula:	C21 H22 N2 O4
Formal charge:	0
Formula weight:	366.41 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-2~{H}-benzo[e]indazole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H22N2O4/c1-24-13-7-5-12(6-8-13)19-18-15-11-17(25-2)21(27-4)20(26-3)14(15)9-10-16(18)22-23-19/h5-8,11H,9-10H2,1-4H3,(H,22,23)
InChIKey	InChI	1.03	LOJZGYGSTOWCFA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)c2[nH]nc3CCc4c(OC)c(OC)c(OC)cc4c23
SMILES	CACTVS	3.385	COc1ccc(cc1)c2[nH]nc3CCc4c(OC)c(OC)c(OC)cc4c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc(cc1)c2c-3c(n[nH]2)CCc4c3cc(c(c4OC)OC)OC
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1)c2c-3c(n[nH]2)CCc4c3cc(c(c4OC)OC)OC

218853

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