English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

CPK

Summary

Name:	BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBONYL}-PIPERAZINE
Formula:	C18 H26 N2 O12
Formal charge:	0
Formula weight:	462.405 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	({cis)-5,5'-[piperazine-1,4-diylbis(carbonyloxy)]bis(2-methyl-1,3-dioxane-2-carboxylic acid)
OpenEye OEToolkits	1.5.0	5-[4-[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxycarbonyl]piperazin-1-yl]carbonyloxy-2-methyl-1,3-dioxane-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC1COC(OC1)(C(=O)O)C)N3CCN(C(=O)OC2COC(OC2)(C(=O)O)C)CC3
SMILES_CANONICAL	CACTVS	3.341	C[C@@]1(OC[C@H](CO1)OC(=O)N2CCN(CC2)C(=O)O[C@H]3CO[C@](C)(OC3)C(O)=O)C(O)=O
SMILES	CACTVS	3.341	C[C]1(OC[CH](CO1)OC(=O)N2CCN(CC2)C(=O)O[CH]3CO[C](C)(OC3)C(O)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC1(OCC(CO1)OC(=O)N2CCN(CC2)C(=O)OC3COC(OC3)(C)C(=O)O)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	CC1(OCC(CO1)OC(=O)N2CCN(CC2)C(=O)OC3COC(OC3)(C)C(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C18H26N2O12/c1-17(13(21)22)27-7-11(8-28-17)31-15(25)19-3-5-20(6-4-19)16(26)32-12-9-29-18(2,14(23)24)30-10-12/h11-12H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12-,17+,18+
InChIKey	InChI	1.03	GNQQJZKGGHOMBD-RDAHUFKRSA-N

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon