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- ChemComp-X5M: (4~{R})-3-[4-(diethylamino)-3-[oxidanyl(oxidanylidene)-$l^{4}-aza... -

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Basic information

EntryDatabase: PDB chemical components / ID: X5M
NameName: (4~{R})-3-[4-(diethylamino)-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one

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Chemical information

Composition
Formula: C15H21N4O3 / Number of atoms: 42 / Formula weight: 305.352 / Formal charge: 0
Others

7kwe

Type: non-polymer / PDB classification: HETAIN / Three letter code: X5M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KWE
History
Create componentDec 1, 2020
Initial releaseJun 9, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03OQEBJJKKKZAUSG-SNVBAGLBSA-N

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PDB entries

Showing all 4 items

PDB-7eg1:
Cryo-EM structure of DNMDP-induced PDE3A-SLFN12 complex

PDB-7kwe:
Crystal structure of the catalytic domain of human PDE3A bound to DNMDP

PDB-7lrc:
Cryo-EM of the SLFN12-PDE3A complex: PDE3A body refinement

PDB-7lrd:
Cryo-EM of the SLFN12-PDE3A complex: Consensus subset model

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