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Summary Geometry Related PDB entries

82G

Summary

Name:	(3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
Formula:	C24 H28 F N3
Formal charge:	0
Formula weight:	377.498 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
OpenEye OEToolkits	2.0.6	(3~{R},4~{S})-1-[(1~{S})-7-fluoranyl-2,3-dihydro-1~{H}-inden-1-yl]-~{N},~{N}-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c2c(ccc1)n(cc2C5CN(C4CCc3cccc(c34)F)CC5N(C)C)C
InChI	InChI	1.03	InChI=1S/C24H28FN3/c1-26(2)23-15-28(22-12-11-16-7-6-9-20(25)24(16)22)14-19(23)18-13-27(3)21-10-5-4-8-17(18)21/h4-10,13,19,22-23H,11-12,14-15H2,1-3H3/t19-,22+,23+/m1/s1
InChIKey	InChI	1.03	XAWMNFFOVCNWGF-OIBXWCBGSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)[C@H]1CN(C[C@@H]1c2cn(C)c3ccccc23)[C@H]4CCc5cccc(F)c45
SMILES	CACTVS	3.385	CN(C)[CH]1CN(C[CH]1c2cn(C)c3ccccc23)[CH]4CCc5cccc(F)c45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cn1cc(c2c1cccc2)[C@H]3CN(C[C@@H]3N(C)C)[C@H]4CCc5c4c(ccc5)F
SMILES	OpenEye OEToolkits	2.0.6	Cn1cc(c2c1cccc2)C3CN(CC3N(C)C)C4CCc5c4c(ccc5)F

223532

PDB entries from 2024-08-07

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