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- ChemComp-F2K: (5~{S})-7-azanyl-5-(4-chlorophenyl)-2,4-bis(oxidanylidene)-1,5-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: F2K
NameName: (5~{S})-7-azanyl-5-(4-chlorophenyl)-2,4-bis(oxidanylidene)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

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Chemical information

Composition
Formula: C14H9ClN4O3 / Number of atoms: 31 / Formula weight: 316.699 / Formal charge: 0
Others

6gk9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F2K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GK9
History
Create componentMay 18, 2018
Initial releaseFeb 27, 2019
External linksUniChem / ChemSpider / Brenda / PubChem / ZINC / 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 3.385NC1=C(C#N)[CH](c2ccc(Cl)cc2)C3=C(NC(=O)NC3=O)O1
OpenEye OEToolkits 2.0.6c1cc(ccc1C2C(=C(OC3=C2C(=O)NC(=O)N3)N)C#N)Cl

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SMILES CANONICAL

CACTVS 3.385NC1=C(C#N)[C@H](c2ccc(Cl)cc2)C3=C(NC(=O)NC3=O)O1
OpenEye OEToolkits 2.0.6c1cc(ccc1[C@H]2C(=C(OC3=C2C(=O)NC(=O)N3)N)C#N)Cl

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InChI

InChI 1.03InChI=1S/C14H9ClN4O3/c15-7-3-1-6(2-4-7)9-8(5-16)11(17)22-13-10(9)12(20)18-14(21)19-13/h1-4,9H,17H2,(H2,18,19,20,21)/t9-/m0/s1

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InChIKey

InChI 1.03BQFPJAOKBASIPO-VIFPVBQESA-N

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PDB entries

Showing all 1 items

PDB-6gk9:
Inhibited structure of IMPDH from Pseudomonas aeruginosa

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