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Summary Geometry Related PDB entries

ZP0

Summary

Name:	N-{[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methyl}-4-(3-hydroxybenzoyl)piperazine-1-carboxamide
Formula:	C19 H27 N3 O5
Formal charge:	0
Formula weight:	377.435 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methyl}-4-(3-hydroxybenzoyl)piperazine-1-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[[(2~{S})-5,5-dimethyl-1,4-dioxan-2-yl]methyl]-4-(3-hydroxyphenyl)carbonyl-piperazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1cccc(c1)C(=O)N1CCN(CC1)C(=O)NCC1OCC(C)(C)OC1
InChI	InChI	1.06	InChI=1S/C19H27N3O5/c1-19(2)13-26-16(12-27-19)11-20-18(25)22-8-6-21(7-9-22)17(24)14-4-3-5-15(23)10-14/h3-5,10,16,23H,6-9,11-13H2,1-2H3,(H,20,25)/t16-/m0/s1
InChIKey	InChI	1.06	ZRUCPOGUOWXAIC-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)CO[C@@H](CNC(=O)N2CCN(CC2)C(=O)c3cccc(O)c3)CO1
SMILES	CACTVS	3.385	CC1(C)CO[CH](CNC(=O)N2CCN(CC2)C(=O)c3cccc(O)c3)CO1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CO[C@H](CO1)CNC(=O)N2CCN(CC2)C(=O)c3cccc(c3)O)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(COC(CO1)CNC(=O)N2CCN(CC2)C(=O)c3cccc(c3)O)C

246905

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