Chemical Components in the PDB

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K1T : Summary

Code

K1T

One-letter code

X

Molecule name

5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits 1.7.6 5-[(2S)-2-[(4-azanylbutanoylamino)methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid

Formula

C19 H28 N2 O5

Formal charge

0

Molecular weight

364.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)CCCN
SMILES CACTVS 3.385 CC(C)C[CH](CNC(=O)CCCN)Cc1ccc2OCOc2c1C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)CCCN
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](CNC(=O)CCCN)Cc1ccc2OCOc2c1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)CCCN

IUPAC InChI

InChI=1S/C19H28N2O5/c1-12(2)8-13(10-21-16(22)4-3-7-20)9-14-5-6-15-18(26-11-25-15)17(14)19(23)24/h5-6,12-13H,3-4,7-11,20H2,1-2H3,(H,21,22)(H,23,24)/t13-/m0/s1

IUPAC InChI key

RVKWMXPCIVFAJW-ZDUSSCGKSA-N
K1T

wwPDB Information

Atom count

54 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-24

Last modified at

2014-01-17

Status

Released

Obsoleted

Not Assigned