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Summary Geometry Related PDB entries

A7G

Summary

Name:	1-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-benzimidazole
Formula:	C25 H25 F2 N5 O
Formal charge:	0
Formula weight:	449.496 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-benzimidazole
OpenEye OEToolkits	1.7.6	1-[[2-[bis(fluoranyl)methoxy]phenyl]methyl]-2-methyl-6-(6-piperazin-1-ylpyridin-3-yl)benzimidazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)Oc1ccccc1Cn5c4cc(c2ccc(nc2)N3CCNCC3)ccc4nc5C
InChI	InChI	1.03	InChI=1S/C25H25F2N5O/c1-17-30-21-8-6-18(19-7-9-24(29-15-19)31-12-10-28-11-13-31)14-22(21)32(17)16-20-4-2-3-5-23(20)33-25(26)27/h2-9,14-15,25,28H,10-13,16H2,1H3
InChIKey	InChI	1.03	LRHACCJNWLLTDS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc2ccc(cc2n1Cc3ccccc3OC(F)F)c4ccc(nc4)N5CCNCC5
SMILES	CACTVS	3.385	Cc1nc2ccc(cc2n1Cc3ccccc3OC(F)F)c4ccc(nc4)N5CCNCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1nc2ccc(cc2n1Cc3ccccc3OC(F)F)c4ccc(nc4)N5CCNCC5
SMILES	OpenEye OEToolkits	1.7.6	Cc1nc2ccc(cc2n1Cc3ccccc3OC(F)F)c4ccc(nc4)N5CCNCC5

222415

건을2024-07-10부터공개중

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