Chemical Components in the PDB

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H6O : Summary

Code

H6O

One-letter code

X

Molecule name

(2S)-4-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)butane-1,2-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-4-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)butane-1,2-diol
OpenEye OEToolkits 2.0.7 (2~{S})-4-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]butane-1,2-diol

Formula

C19 H28 N4 O4

Formal charge

0

Molecular weight

376.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(O)CO
SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC[CH](O)CO
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(CO)O
Canonical SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC[C@H](O)CO
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC[C@@H](CO)O

IUPAC InChI

InChI=1S/C19H28N4O4/c1-2-15-17(18(20)23-19(21)22-15)27-11-5-10-26-16-7-4-3-6-13(16)8-9-14(25)12-24/h3-4,6-7,14,24-25H,2,5,8-12H2,1H3,(H4,20,21,22,23)/t14-/m0/s1

IUPAC InChI key

OLZJTRCFEVMRFD-AWEZNQCLSA-N
H6O

wwPDB Information

Atom count

55 (27 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