Chemical Components in the PDB

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GH4 : Summary

Code

GH4

One-letter code

X

Molecule name

4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-(1,3-benzodioxol-5-ylmethyl)-5-fluoranyl-2-(iminomethyl)-~{N}-(2-phenoxyethyl)pyrimidin-4-amine

Formula

C21 H19 F N4 O3

Formal charge

0

Molecular weight

394.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1cnc(C=N)nc1N(CCOc2ccccc2)Cc3ccc4OCOc4c3
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)OCCN(Cc2ccc3c(c2)OCO3)c4c(cnc(n4)C=N)F
Canonical SMILES CACTVS 3.385 Fc1cnc(C=N)nc1N(CCOc2ccccc2)Cc3ccc4OCOc4c3
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C/c1ncc(c(n1)N(CCOc2ccccc2)Cc3ccc4c(c3)OCO4)F

IUPAC InChI

InChI=1S/C21H19FN4O3/c22-17-12-24-20(11-23)25-21(17)26(8-9-27-16-4-2-1-3-5-16)13-15-6-7-18-19(10-15)29-14-28-18/h1-7,10-12,23H,8-9,13-14H2/b23-11+

IUPAC InChI key

WKKCNOKGPKWFJS-FOKLQQMPSA-N
GH4

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-21

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned