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Summary Geometry Related PDB entries

2W1

Summary

Name:	1H-benzimidazol-2-yl(4-{[3-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]oxy}phenyl)methanone
Formula:	C24 H21 N3 O3
Formal charge:	0
Formula weight:	399.442 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1H-benzimidazol-2-yl(4-{[3-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]oxy}phenyl)methanone
OpenEye OEToolkits	1.9.2	1H-benzimidazol-2-yl-[4-[3-(oxan-4-yl)pyridin-2-yl]oxyphenyl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c2nc1ccccc1n2)c5ccc(Oc3ncccc3C4CCOCC4)cc5
InChI	InChI	1.03	InChI=1S/C24H21N3O3/c28-22(23-26-20-5-1-2-6-21(20)27-23)17-7-9-18(10-8-17)30-24-19(4-3-13-25-24)16-11-14-29-15-12-16/h1-10,13,16H,11-12,14-15H2,(H,26,27)
InChIKey	InChI	1.03	NQQHFVCQMJVYTB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(c1[nH]c2ccccc2n1)c3ccc(Oc4ncccc4C5CCOCC5)cc3
SMILES	CACTVS	3.385	O=C(c1[nH]c2ccccc2n1)c3ccc(Oc4ncccc4C5CCOCC5)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)[nH]c(n2)C(=O)c3ccc(cc3)Oc4c(cccn4)C5CCOCC5
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)[nH]c(n2)C(=O)c3ccc(cc3)Oc4c(cccn4)C5CCOCC5

227344

数据于2024-11-13公开中

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