Chemical Components in the PDB

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9QL : Summary

Code

9QL

One-letter code

X

Molecule name

2-methyl-4-(2-nitro-4-piperidin-1-yl-phenyl)carbonyl-5-phenyl-1H-pyrazol-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-methyl-4-(2-nitro-4-piperidin-1-yl-phenyl)carbonyl-5-phenyl-1~{H}-pyrazol-3-one

Formula

C22 H22 N4 O4

Formal charge

0

Molecular weight

406.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1NC(=C(C1=O)C(=O)c2ccc(cc2[N+]([O-])=O)N3CCCCC3)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 CN1C(=O)C(=C(N1)c2ccccc2)C(=O)c3ccc(cc3[N+](=O)[O-])N4CCCCC4
Canonical SMILES CACTVS 3.385 CN1NC(=C(C1=O)C(=O)c2ccc(cc2[N+]([O-])=O)N3CCCCC3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C(=O)C(=C(N1)c2ccccc2)C(=O)c3ccc(cc3[N+](=O)[O-])N4CCCCC4

IUPAC InChI

InChI=1S/C22H22N4O4/c1-24-22(28)19(20(23-24)15-8-4-2-5-9-15)21(27)17-11-10-16(14-18(17)26(29)30)25-12-6-3-7-13-25/h2,4-5,8-11,14,23H,3,6-7,12-13H2,1H3

IUPAC InChI key

LNOSWNGMJQWZSZ-UHFFFAOYSA-N
9QL

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-14

Last modified at

2022-05-27

Status

Released

Obsoleted

Not Assigned