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Summary Geometry Related PDB entries

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Summary

Name:	tert-butyl [3-({[4-(furan-2-carbonyl)piperazine-1-carbonyl]amino}methyl)phenyl]carbamate
Formula:	C22 H28 N4 O5
Formal charge:	0
Formula weight:	428.482 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	tert-butyl [3-({[4-(furan-2-carbonyl)piperazine-1-carbonyl]amino}methyl)phenyl]carbamate
OpenEye OEToolkits	2.0.7	~{tert}-butyl ~{N}-[3-[[[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbonylamino]methyl]phenyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCN(CC1)C(=O)NCc1cccc(NC(=O)OC(C)(C)C)c1)c1ccco1
InChI	InChI	1.06	InChI=1S/C22H28N4O5/c1-22(2,3)31-21(29)24-17-7-4-6-16(14-17)15-23-20(28)26-11-9-25(10-12-26)19(27)18-8-5-13-30-18/h4-8,13-14H,9-12,15H2,1-3H3,(H,23,28)(H,24,29)
InChIKey	InChI	1.06	BHKADWPHBGQYGQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)OC(=O)Nc1cccc(CNC(=O)N2CCN(CC2)C(=O)c3occc3)c1
SMILES	CACTVS	3.385	CC(C)(C)OC(=O)Nc1cccc(CNC(=O)N2CCN(CC2)C(=O)c3occc3)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)Nc1cccc(c1)CNC(=O)N2CCN(CC2)C(=O)c3ccco3
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)Nc1cccc(c1)CNC(=O)N2CCN(CC2)C(=O)c3ccco3

222415

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