Chemical Components in the PDB

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YC4 : Summary

Code

YC4

One-letter code

X

Molecule name

4-chloranyl-2-methyl-5-[[(3~{S})-pyrrolidin-3-yl]amino]pyridazin-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-chloranyl-2-methyl-5-[[(3~{S})-pyrrolidin-3-yl]amino]pyridazin-3-one

Formula

C9 H13 Cl N4 O

Formal charge

0

Molecular weight

228.679 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1N=CC(=C(Cl)C1=O)N[CH]2CCNC2
SMILES OpenEye OEToolkits 2.0.7 CN1C(=O)C(=C(C=N1)NC2CCNC2)Cl
Canonical SMILES CACTVS 3.385 CN1N=CC(=C(Cl)C1=O)N[C@H]2CCNC2
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C(=O)C(=C(C=N1)N[C@H]2CCNC2)Cl

IUPAC InChI

InChI=1S/C9H13ClN4O/c1-14-9(15)8(10)7(5-12-14)13-6-2-3-11-4-6/h5-6,11,13H,2-4H2,1H3/t6-/m0/s1

IUPAC InChI key

VEVITSUXBQZDFS-LURJTMIESA-N
YC4

wwPDB Information

Atom count

28 (15 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