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- ChemComp-PQ5: 7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docos... -

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Basic information

EntryDatabase: PDB chemical components / ID: PQ5
NameName: 7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid

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Chemical information

Composition
Formula: C17H16N4O4 / Number of atoms: 41 / Formula weight: 340.333 / Formal charge: 0
Others

6yul

Type: non-polymer / PDB classification: HETAIN / Three letter code: PQ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YUL
History
Create componentApr 27, 2020
Initial releaseJun 3, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 3.385OC(=O)c1ccc2cc1OCCOCCNc3ccn4ncc2c4n3
OpenEye OEToolkits 2.0.7c1cc(c2cc1-c3cnn4c3nc(cc4)NCCOCCO2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc2cc1OCCOCCNc3ccn4ncc2c4n3
OpenEye OEToolkits 2.0.7c1cc(c2cc1-c3cnn4c3nc(cc4)NCCOCCO2)C(=O)O

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InChI

InChI 1.03InChI=1S/C17H16N4O4/c22-17(23)12-2-1-11-9-14(12)25-8-7-24-6-4-18-15-3-5-21-16(20-15)13(11)10-19-21/h1-3,5,9-10H,4,6-8H2,(H,18,20)(H,22,23)

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InChIKey

InChI 1.03ZZVWSUCYWBUTCA-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-6yul:
CK2 alpha bound to Macrocycle

PDB-6z4z:
Crystal structure of CLK1 in complex with macrocycle ODS2004070

PDB-6z55:
Crystal structure of CLK3 in complex with macrocycle ODS2004070

PDB-6z5c:
Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004070

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