Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

HIQ : Summary

Code

HIQ

One-letter code

H

Molecule name

1-[1,2-DIHYDROXY-1-(HYDROXYMETHYL)ETHYL]-L-HISTIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[1,2-dihydroxy-1-(hydroxymethyl)ethyl]-L-histidine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-[1-(1,2,3-trihydroxypropan-2-yl)imidazol-4-yl]propanoic acid

Formula

C9 H15 N3 O5

Formal charge

0

Molecular weight

245.232 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)Cc1ncn(c1)C(O)(CO)CO
SMILES CACTVS 3.341 N[CH](Cc1cn(cn1)C(O)(CO)CO)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1c(ncn1C(CO)(CO)O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1cn(cn1)C(O)(CO)CO)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(ncn1C(CO)(CO)O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C9H15N3O5/c10-7(8(15)16)1-6-2-12(5-11-6)9(17,3-13)4-14/h2,5,7,13-14,17H,1,3-4,10H2,(H,15,16)/t7-/m0/s1

IUPAC InChI key

ZPTMCRRAIQUWQU-ZETCQYMHSA-N
HIQ

wwPDB Information

Atom count

32 (17 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

HIS

Defined at

2006-05-27

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned