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Summary Geometry Related PDB entries

7W7

Summary

Name:	(3R)-3-[(2H-1,3-benzodioxol-4-yl)methyl]piperidine-1-carboximidamide
Formula:	C14 H19 N3 O2
Formal charge:	0
Formula weight:	261.32 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-3-[(2H-1,3-benzodioxol-4-yl)methyl]piperidine-1-carboximidamide
OpenEye OEToolkits	2.0.6	(3~{R})-3-(1,3-benzodioxol-4-ylmethyl)piperidine-1-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(CC1CN(CCC1)C(=N)\N)cccc3c2OCO3
InChI	InChI	1.03	InChI=1S/C14H19N3O2/c15-14(16)17-6-2-3-10(8-17)7-11-4-1-5-12-13(11)19-9-18-12/h1,4-5,10H,2-3,6-9H2,(H3,15,16)/t10-/m1/s1
InChIKey	InChI	1.03	LRVQENWFPVOJJS-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=N)N1CCC[C@@H](C1)Cc2cccc3OCOc23
SMILES	CACTVS	3.385	NC(=N)N1CCC[CH](C1)Cc2cccc3OCOc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	[H]/N=C(/N)\N1CCC[C@@H](C1)Cc2cccc3c2OCO3
SMILES	OpenEye OEToolkits	2.0.6	c1cc(c2c(c1)OCO2)CC3CCCN(C3)C(=N)N

224572

PDB entries from 2024-09-04

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