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Summary Geometry Related PDB entries

ZJE

Summary

Name:	N-{[(2S)-oxolan-2-yl]methyl}-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
Formula:	C15 H21 N3 O3 S
Formal charge:	0
Formula weight:	323.411 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{[(2S)-oxolan-2-yl]methyl}-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[[(2~{R})-oxolan-2-yl]methyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCN(CC1)C(=O)NCC1CCCO1)c1cccs1
InChI	InChI	1.06	InChI=1S/C15H21N3O3S/c19-14(13-4-2-10-22-13)17-5-7-18(8-6-17)15(20)16-11-12-3-1-9-21-12/h2,4,10,12H,1,3,5-9,11H2,(H,16,20)/t12-/m0/s1
InChIKey	InChI	1.06	IFBUPEBQECKOCS-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NC[C@H]1CCCO1)N2CCN(CC2)C(=O)c3sccc3
SMILES	CACTVS	3.385	O=C(NC[CH]1CCCO1)N2CCN(CC2)C(=O)c3sccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NC[C@H]3CCCO3
SMILES	OpenEye OEToolkits	2.0.7	c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NCC3CCCO3

222415

數據於2024-07-10公開中

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