English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

4YE

Summary

Name:	(2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
Formula:	C15 H22 N3 O
Formal charge:	1
Formula weight:	260.355 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
OpenEye OEToolkits	1.9.2	1-(2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-4-ium-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1[NH2+]CCN(C1)CC(=O)N2c3c(CC2)cccc3
InChI	InChI	1.03	InChI=1S/C15H21N3O/c1-12-10-17(9-7-16-12)11-15(19)18-8-6-13-4-2-3-5-14(13)18/h2-5,12,16H,6-11H2,1H3/p+1/t12-/m1/s1
InChIKey	InChI	1.03	ZKEAJFPUDNSYIF-GFCCVEGCSA-O
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCc3ccccc23
SMILES	CACTVS	3.385	C[CH]1CN(CC[NH2+]1)CC(=O)N2CCc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCc3c2cccc3
SMILES	OpenEye OEToolkits	1.9.2	CC1CN(CC[NH2+]1)CC(=O)N2CCc3c2cccc3

223532

건을2024-08-07부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon