Chemical Components in the PDB

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L6K : Summary

Code

L6K

One-letter code

X

Molecule name

(2~{S})-3-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]-2-(methylamino)propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-3-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]-2-(methylamino)propanoic acid

Formula

C16 H20 N2 O4

Formal charge

0

Molecular weight

304.341 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN[CH](Cc1ccc(OCc2coc(CN)c2)cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CNC(Cc1ccc(cc1)OCc2cc(oc2)CN)C(=O)O
Canonical SMILES CACTVS 3.385 CN[C@@H](Cc1ccc(OCc2coc(CN)c2)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN[C@@H](Cc1ccc(cc1)OCc2cc(oc2)CN)C(=O)O

IUPAC InChI

InChI=1S/C16H20N2O4/c1-18-15(16(19)20)7-11-2-4-13(5-3-11)21-9-12-6-14(8-17)22-10-12/h2-6,10,15,18H,7-9,17H2,1H3,(H,19,20)/t15-/m0/s1

IUPAC InChI key

QGZKJFPEUIZHQR-HNNXBMFYSA-N
L6K

wwPDB Information

Atom count

42 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-23

Last modified at

2019-11-29

Status

Released

Obsoleted

Not Assigned