Chemical Components in the PDB

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YBV : Summary

Code

YBV

One-letter code

X

Molecule name

5-(azetidin-3-ylamino)-4-chloranyl-2-methyl-pyridazin-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-(azetidin-3-ylamino)-4-chloranyl-2-methyl-pyridazin-3-one

Formula

C8 H11 Cl N4 O

Formal charge

0

Molecular weight

214.652 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1N=CC(=C(Cl)C1=O)NC2CNC2
SMILES OpenEye OEToolkits 2.0.7 CN1C(=O)C(=C(C=N1)NC2CNC2)Cl
Canonical SMILES CACTVS 3.385 CN1N=CC(=C(Cl)C1=O)NC2CNC2
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C(=O)C(=C(C=N1)NC2CNC2)Cl

IUPAC InChI

InChI=1S/C8H11ClN4O/c1-13-8(14)7(9)6(4-11-13)12-5-2-10-3-5/h4-5,10,12H,2-3H2,1H3

IUPAC InChI key

GZHCENKGUMJQPY-UHFFFAOYSA-N
YBV

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-17

Last modified at

2022-08-05

Status

Released

Obsoleted

Not Assigned