Chemical Components in the PDB

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BCN : Summary

Code

BCN

One-letter code

X

Molecule name

BICINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N-bis(2-hydroxyethyl)glycine
OpenEye OEToolkits 1.5.0 2-(bis(2-hydroxyethyl)amino)ethanoic acid

Formula

C6 H13 N O4

Formal charge

0

Molecular weight

163.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CN(CCO)CCO
SMILES CACTVS 3.341 OCCN(CCO)CC(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CO)N(CCO)CC(=O)O
Canonical SMILES CACTVS 3.341 OCCN(CCO)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CO)N(CCO)CC(=O)O

IUPAC InChI

InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)

IUPAC InChI key

FSVCELGFZIQNCK-UHFFFAOYSA-N
BCN

wwPDB Information

Atom count

24 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned