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Summary Geometry Related PDB entries

L3H

Summary

Name:	[(3~{S})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-1-ium-3-yl] ~{N}-phenylcarbamate
Formula:	C21 H25 N2 O2
Formal charge:	1
Formula weight:	337.435 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[(3~{S})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-1-ium-3-yl] ~{N}-phenylcarbamate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H24N2O2/c24-21(22-18-9-2-1-3-10-18)25-20-11-6-12-23(15-20)19-13-16-7-4-5-8-17(16)14-19/h1-5,7-10,19-20H,6,11-15H2,(H,22,24)/p+1/t20-/m0/s1
InChIKey	InChI	1.03	ISMYNYFEVMBAEI-FQEVSTJZSA-O
SMILES_CANONICAL	CACTVS	3.385	O=C(Nc1ccccc1)O[C@H]2CCC[NH+](C2)C3Cc4ccccc4C3
SMILES	CACTVS	3.385	O=C(Nc1ccccc1)O[CH]2CCC[NH+](C2)C3Cc4ccccc4C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)NC(=O)O[C@H]2CCC[NH+](C2)C3Cc4ccccc4C3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)NC(=O)OC2CCC[NH+](C2)C3Cc4ccccc4C3

218500

PDB entries from 2024-04-17

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