Chemical Components in the PDB

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BHN : Summary

Code

BHN

One-letter code

X

Molecule name

2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]ethanoic acid

Synonyms

N,N'-bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2,2'-{ethane-1,2-diylbis[(2-hydroxybenzyl)imino]}diacetic acid (non-preferred name)
OpenEye OEToolkits 1.7.0 2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]ethanoic acid

Formula

C20 H24 N2 O6

Formal charge

0

Molecular weight

388.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CN(Cc1ccccc1O)CCN(Cc2ccccc2O)CC(=O)O
SMILES CACTVS 3.370 OC(=O)CN(CCN(CC(O)=O)Cc1ccccc1O)Cc2ccccc2O
SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)CN(CCN(Cc2ccccc2O)CC(=O)O)CC(=O)O)O
Canonical SMILES CACTVS 3.370 OC(=O)CN(CCN(CC(O)=O)Cc1ccccc1O)Cc2ccccc2O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)C[N@@](CC[N@](Cc2ccccc2O)CC(=O)O)CC(=O)O)O

IUPAC InChI

InChI=1S/C20H24N2O6/c23-17-7-3-1-5-15(17)11-21(13-19(25)26)9-10-22(14-20(27)28)12-16-6-2-4-8-18(16)24/h1-8,23-24H,9-14H2,(H,25,26)(H,27,28)

IUPAC InChI key

GRUVVLWKPGIYEG-UHFFFAOYSA-N
BHN

wwPDB Information

Atom count

52 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-05-26

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned