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Summary Geometry Related PDB entries

LQD

Summary

Name:	(3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine
Formula:	C23 H29 N3 O
Formal charge:	0
Formula weight:	363.496 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	(3~{R},4~{S})-1-[(2-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H29N3O/c1-24(2)22-16-26(13-17-9-5-8-12-23(17)27-4)15-20(22)19-14-25(3)21-11-7-6-10-18(19)21/h5-12,14,20,22H,13,15-16H2,1-4H3/t20-,22+/m1/s1
InChIKey	InChI	1.03	CXQQECCQTKSQKN-IRLDBZIGSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1CN2C[C@@H]([C@H](C2)c3cn(C)c4ccccc34)N(C)C
SMILES	CACTVS	3.385	COc1ccccc1CN2C[CH]([CH](C2)c3cn(C)c4ccccc34)N(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cn1cc(c2c1cccc2)[C@H]3CN(C[C@@H]3N(C)C)Cc4ccccc4OC
SMILES	OpenEye OEToolkits	2.0.6	Cn1cc(c2c1cccc2)C3CN(CC3N(C)C)Cc4ccccc4OC

222415

PDB entries from 2024-07-10

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