Chemical Components in the PDB

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X5M : Summary

Code

X5M

One-letter code

X

Molecule name

(4~{R})-3-[4-(diethylamino)-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (4~{R})-3-[4-(diethylamino)-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one

Formula

C15 H21 N4 O3

Formal charge

0

Molecular weight

305.352 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCN(CC)c1ccc(cc1[N](O)=O)C2=NNC(=O)C[CH]2C
SMILES OpenEye OEToolkits 2.0.7 CCN(CC)c1ccc(cc1[N](=O)O)C2=NNC(=O)CC2C
Canonical SMILES CACTVS 3.385 CCN(CC)c1ccc(cc1[N](O)=O)C2=NNC(=O)C[C@H]2C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCN(CC)c1ccc(cc1[N](=O)O)C2=NNC(=O)C[C@H]2C

IUPAC InChI

InChI=1S/C15H21N4O3/c1-4-18(5-2)12-7-6-11(9-13(12)19(21)22)15-10(3)8-14(20)16-17-15/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,20)(H,21,22)/t10-/m1/s1

IUPAC InChI key

OQEBJJKKKZAUSG-SNVBAGLBSA-N
X5M

wwPDB Information

Atom count

42 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-01

Last modified at

2021-06-04

Status

Released

Obsoleted

Not Assigned