Chemical Components in the PDB

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B3P : Summary

Code

B3P

One-letter code

X

Molecule name

2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 2,2'-(propane-1,3-diyldiimino)bis[2-(hydroxymethyl)propane-1,3-diol]
OpenEye OEToolkits 1.5.0 2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propylamino]-2-(hydroxymethyl)propane-1,3-diol

Formula

C11 H26 N2 O6

Formal charge

0

Molecular weight

282.334 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCC(NCCCNC(CO)(CO)CO)(CO)CO
SMILES CACTVS 3.341 OCC(CO)(CO)NCCCNC(CO)(CO)CO
SMILES OpenEye OEToolkits 1.5.0 C(CNC(CO)(CO)CO)CNC(CO)(CO)CO
Canonical SMILES CACTVS 3.341 OCC(CO)(CO)NCCCNC(CO)(CO)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CNC(CO)(CO)CO)CNC(CO)(CO)CO

IUPAC InChI

InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2

IUPAC InChI key

HHKZCCWKTZRCCL-UHFFFAOYSA-N
B3P

wwPDB Information

Atom count

45 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-10-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned