Chemical Components in the PDB

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A1IE5 : Summary

Code

A1IE5

One-letter code

X

Molecule name

2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide

Formula

C20 H22 N4 O3

Formal charge

0

Molecular weight

366.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)[C]4(C)CCNC(=O)O4
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)C4(CCNC(=O)O4)C
Canonical SMILES CACTVS 3.385 Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)[C@]4(C)CCNC(=O)O4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)[C@@]4(CCNC(=O)O4)C

IUPAC InChI

InChI=1S/C20H22N4O3/c1-12-10-16(24-17(22-12)13-6-7-13)18(25)23-15-5-3-4-14(11-15)20(2)8-9-21-19(26)27-20/h3-5,10-11,13H,6-9H2,1-2H3,(H,21,26)(H,23,25)/t20-/m0/s1

IUPAC InChI key

GEVKVDLYMGMTDW-FQEVSTJZSA-N
A1IE5

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-06-18

Last modified at

2024-07-26

Status

Released

Obsoleted

Not Assigned