Chemical Components in the PDB

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AHT : Summary

Code

AHT

One-letter code

X

Molecule name

4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol
OpenEye OEToolkits 1.7.0 4-[(2R)-2,5-bis(azanyl)-5-hydroxy-pentyl]phenol

Formula

C11 H18 N2 O2

Formal charge

0

Molecular weight

210.273 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1ccc(cc1)CC(N)CCC(O)N
SMILES CACTVS 3.370 N[CH](O)CC[CH](N)Cc1ccc(O)cc1
SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1CC(CCC(N)O)N)O
Canonical SMILES CACTVS 3.370 N[C@@H](O)CC[C@@H](N)Cc1ccc(O)cc1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1C[C@@H](CCC(N)O)N)O

IUPAC InChI

InChI=1S/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/t9-,11+/m1/s1

IUPAC InChI key

VTBBVHAOBBELOH-KOLCDFICSA-N
AHT

wwPDB Information

Atom count

33 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

Yes

Standard parent

UNK

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned