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Summary Geometry Related PDB entries

M7H

Summary

Name:	1-[4-[2-(4-methoxyphenyl)-5-methyl-pyrrolo[2,3-b]pyrazin-6-yl]piperidin-1-yl]ethanone
Formula:	C21 H24 N4 O2
Formal charge:	0
Formula weight:	364.441 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[4-[2-(4-methoxyphenyl)-5-methyl-pyrrolo[2,3-b]pyrazin-6-yl]piperidin-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H24N4O2/c1-14(26)25-10-8-16(9-11-25)20-12-18-21(24(20)2)22-13-19(23-18)15-4-6-17(27-3)7-5-15/h4-7,12-13,16H,8-11H2,1-3H3
InChIKey	InChI	1.03	HEAGFUMRBLFGAD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)c2cnc3n(C)c(cc3n2)C4CCN(CC4)C(C)=O
SMILES	CACTVS	3.385	COc1ccc(cc1)c2cnc3n(C)c(cc3n2)C4CCN(CC4)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1CCC(CC1)c2cc3c(n2C)ncc(n3)c4ccc(cc4)OC
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CCC(CC1)c2cc3c(n2C)ncc(n3)c4ccc(cc4)OC

224931

数据于2024-09-11公开中

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