Chemical Components in the PDB

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B0T : Summary

Code

B0T

One-letter code

X

Molecule name

(2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-6-{[{2-[(2S)-butan-2-ylcarbamoyl]benzyl}(methyl)amino]methyl}-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
OpenEye OEToolkits 1.9.2 (2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Formula

C26 H32 N2 O7

Formal charge

0

Molecular weight

484.541 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C)CC)c1ccccc1CN(C)Cc3ccc2OC(COc2c3C(=O)O)CCC(=O)O
SMILES CACTVS 3.385 CC[CH](C)NC(=O)c1ccccc1CN(C)Cc2ccc3O[CH](CCC(O)=O)COc3c2C(O)=O
SMILES OpenEye OEToolkits 1.9.2 CCC(C)NC(=O)c1ccccc1CN(C)Cc2ccc3c(c2C(=O)O)OCC(O3)CCC(=O)O
Canonical SMILES CACTVS 3.385 CC[C@H](C)NC(=O)c1ccccc1CN(C)Cc2ccc3O[C@@H](CCC(O)=O)COc3c2C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CC[C@H](C)NC(=O)c1ccccc1CN(C)Cc2ccc3c(c2C(=O)O)OC[C@@H](O3)CCC(=O)O

IUPAC InChI

InChI=1S/C26H32N2O7/c1-4-16(2)27-25(31)20-8-6-5-7-17(20)13-28(3)14-18-9-11-21-24(23(18)26(32)33)34-15-19(35-21)10-12-22(29)30/h5-9,11,16,19H,4,10,12-15H2,1-3H3,(H,27,31)(H,29,30)(H,32,33)/t16-,19-/m0/s1

IUPAC InChI key

AAXSGFNZEOGOMF-LPHOPBHVSA-N
B0T

wwPDB Information

Atom count

67 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-13

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned