Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

HXV : Summary

Code

HXV

One-letter code

X

Molecule name

6-ethyl-5-(4-{2-[2-(1H-tetrazol-5-yl)ethyl]phenoxy}butoxy)pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-ethyl-5-(4-{2-[2-(1H-tetrazol-5-yl)ethyl]phenoxy}butoxy)pyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.7 6-ethyl-5-[4-[2-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)ethyl]phenoxy]butoxy]pyrimidine-2,4-diamine

Formula

C19 H26 N8 O2

Formal charge

0

Molecular weight

398.462 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCc1nc(N)nc(N)c1OCCCCOc1ccccc1CCc1nnn[NH]1
SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCCOc2ccccc2CCc3[nH]nnn3
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCCOc2ccccc2CCc3[nH]nnn3
Canonical SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCCOc2ccccc2CCc3[nH]nnn3
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCCOc2ccccc2CCc3[nH]nnn3

IUPAC InChI

InChI=1S/C19H26N8O2/c1-2-14-17(18(20)23-19(21)22-14)29-12-6-5-11-28-15-8-4-3-7-13(15)9-10-16-24-26-27-25-16/h3-4,7-8H,2,5-6,9-12H2,1H3,(H4,20,21,22,23)(H,24,25,26,27)

IUPAC InChI key

OUJSJGDTRMGLDA-UHFFFAOYSA-N
HXV

wwPDB Information

Atom count

55 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-03

Last modified at

2022-02-04

Status

Released

Obsoleted

Not Assigned