Chemical Components in the PDB

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LB1 : Summary

Code

LB1

One-letter code

X

Molecule name

(1S,2R,3S,4R)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2R,3S,4R)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
OpenEye OEToolkits 2.0.6 (1~{S},2~{R},3~{S},4~{R})-3-(4-methylpiperazin-1-yl)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

Formula

C13 H20 N2 O4

Formal charge

0

Molecular weight

268.309 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(C(C(N1CCN(CC1)C)=O)C3CCC2O3)C(O)=O
SMILES CACTVS 3.385 CN1CCN(CC1)C(=O)[CH]2[CH]3CC[CH](O3)[CH]2C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CN1CCN(CC1)C(=O)C2C3CCC(C2C(=O)O)O3
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1CCN(CC1)C(=O)[C@@H]2[C@H]3CC[C@@H]([C@@H]2C(=O)O)O3

IUPAC InChI

InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9+,10-,11+/m1/s1

IUPAC InChI key

JUQMLSGOTNKJKI-YTWAJWBKSA-N
LB1

wwPDB Information

Atom count

39 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-17

Last modified at

2018-07-13

Status

Released

Obsoleted

Not Assigned