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Summary Geometry Related PDB entries

UTV

Summary

Name:	1-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3H-indol-3-one
Formula:	C18 H17 F2 N O2
Formal charge:	0
Formula weight:	317.33 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3H-indol-3-one
OpenEye OEToolkits	2.0.7	1-[[2-[bis(fluoranyl)methoxy]phenyl]methyl]-2,2-dimethyl-indol-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(CN2C(C(c1ccccc12)=O)(C)C)ccccc3OC(F)F
InChI	InChI	1.03	InChI=1S/C18H17F2NO2/c1-18(2)16(22)13-8-4-5-9-14(13)21(18)11-12-7-3-6-10-15(12)23-17(19)20/h3-10,17H,11H2,1-2H3
InChIKey	InChI	1.03	BSVSFPVFEQPRJW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)N(Cc2ccccc2OC(F)F)c3ccccc3C1=O
SMILES	CACTVS	3.385	CC1(C)N(Cc2ccccc2OC(F)F)c3ccccc3C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(C(=O)c2ccccc2N1Cc3ccccc3OC(F)F)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(C(=O)c2ccccc2N1Cc3ccccc3OC(F)F)C

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PDB entries from 2024-07-17

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