Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

XJB : Summary

Code

XJB

One-letter code

X

Molecule name

3-[2-(3-{[2,4-diamino-6-(4-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[2-(3-{[2,4-diamino-6-(4-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
OpenEye OEToolkits 2.0.7 3-[2-[3-[2,4-bis(azanyl)-6-(4-methoxyphenyl)pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid

Formula

C23 H26 N4 O5

Formal charge

0

Molecular weight

438.476 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1nc(c2ccc(OC)cc2)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
SMILES CACTVS 3.385 COc1ccc(cc1)c2nc(N)nc(N)c2OCCCOc3ccccc3CCC(O)=O
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)c2c(c(nc(n2)N)N)OCCCOc3ccccc3CCC(=O)O
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)c2nc(N)nc(N)c2OCCCOc3ccccc3CCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)c2c(c(nc(n2)N)N)OCCCOc3ccccc3CCC(=O)O

IUPAC InChI

InChI=1S/C23H26N4O5/c1-30-17-10-7-16(8-11-17)20-21(22(24)27-23(25)26-20)32-14-4-13-31-18-6-3-2-5-15(18)9-12-19(28)29/h2-3,5-8,10-11H,4,9,12-14H2,1H3,(H,28,29)(H4,24,25,26,27)

IUPAC InChI key

SKEGPFYLZNDHJX-UHFFFAOYSA-N
XJB

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-11-22

Last modified at

2023-12-08

Status

Released

Obsoleted

Not Assigned