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Summary Geometry Related PDB entries

82D

Summary

Name:	(3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
Formula:	C22 H25 Br F N3
Formal charge:	0
Formula weight:	430.356 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
OpenEye OEToolkits	2.0.6	(3~{R},4~{S})-1-[(2-bromanyl-6-fluoranyl-phenyl)methyl]-~{N},~{N}-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c12c(cccc1)n(cc2C4CN(Cc3c(Br)cccc3F)CC4N(C)C)C
InChI	InChI	1.03	InChI=1S/C22H25BrFN3/c1-25(2)22-14-27(13-18-19(23)8-6-9-20(18)24)12-17(22)16-11-26(3)21-10-5-4-7-15(16)21/h4-11,17,22H,12-14H2,1-3H3/t17-,22+/m1/s1
InChIKey	InChI	1.03	ZNFRUVZPVKADAA-VGSWGCGISA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)[C@H]1CN(C[C@@H]1c2cn(C)c3ccccc23)Cc4c(F)cccc4Br
SMILES	CACTVS	3.385	CN(C)[CH]1CN(C[CH]1c2cn(C)c3ccccc23)Cc4c(F)cccc4Br
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cn1cc(c2c1cccc2)[C@H]3CN(C[C@@H]3N(C)C)Cc4c(cccc4Br)F
SMILES	OpenEye OEToolkits	2.0.6	Cn1cc(c2c1cccc2)C3CN(CC3N(C)C)Cc4c(cccc4Br)F

219869

PDB entries from 2024-05-15

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