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JSN : Summary

Code

JSN

One-letter code

X

Molecule name

(6~{S})-6-[2,4-bis(fluoranyl)phenyl]-~{N},~{N},4-trimethyl-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (6~{S})-6-[2,4-bis(fluoranyl)phenyl]-~{N},~{N},4-trimethyl-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-5-carboxamide

Formula

C14 H15 F2 N3 O2

Formal charge

0

Molecular weight

295.285 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)C(=O)[CH]1[CH](NC(=O)N=C1C)c2ccc(F)cc2F
SMILES OpenEye OEToolkits 2.0.7 CC1=NC(=O)NC(C1C(=O)N(C)C)c2ccc(cc2F)F
Canonical SMILES CACTVS 3.385 CN(C)C(=O)[C@H]1[C@H](NC(=O)N=C1C)c2ccc(F)cc2F
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=NC(=O)N[C@@H](C1C(=O)N(C)C)c2ccc(cc2F)F

IUPAC InChI

InChI=1S/C14H15F2N3O2/c1-7-11(13(20)19(2)3)12(18-14(21)17-7)9-5-4-8(15)6-10(9)16/h4-6,11-12H,1-3H3,(H,18,21)/t11-,12-/m1/s1

IUPAC InChI key

MEHFDOJZBVYYGY-VXGBXAGGSA-N
JSN

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-22

Last modified at

2019-05-03

Status

Released

Obsoleted

Not Assigned