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Summary Geometry Related PDB entries

I0U

Summary

Name:	5-[5-bromanyl-1-[[(3~{S})-1-ethanoylpiperidin-3-yl]methyl]benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one
Formula:	C22 H25 Br N4 O2
Formal charge:	0
Formula weight:	457.364 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-[5-bromanyl-1-[[(3~{S})-1-ethanoylpiperidin-3-yl]methyl]benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H25BrN4O2/c1-14-9-17(13-25(3)22(14)29)21-24-19-10-18(23)6-7-20(19)27(21)12-16-5-4-8-26(11-16)15(2)28/h6-7,9-10,13,16H,4-5,8,11-12H2,1-3H3/t16-/m1/s1
InChIKey	InChI	1.06	TWBOQOYETRQSEE-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C=C(C=C(C)C1=O)c2nc3cc(Br)ccc3n2C[C@@H]4CCCN(C4)C(C)=O
SMILES	CACTVS	3.385	CN1C=C(C=C(C)C1=O)c2nc3cc(Br)ccc3n2C[CH]4CCCN(C4)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=CC(=CN(C1=O)C)c2nc3cc(ccc3n2C[C@@H]4CCCN(C4)C(=O)C)Br
SMILES	OpenEye OEToolkits	2.0.7	CC1=CC(=CN(C1=O)C)c2nc3cc(ccc3n2CC4CCCN(C4)C(=O)C)Br

222926

数据于2024-07-24公开中

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