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- ChemComp-WZU: (7S,10R)-11-oxa-2,4,5,13,17,23-hexaazatetracyclo[17.3.1.1~3,6~.1~... -

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Basic information

EntryDatabase: PDB chemical components / ID: WZU
NameName: (7S,10R)-11-oxa-2,4,5,13,17,23-hexaazatetracyclo[17.3.1.1~3,6~.1~7,10~]pentacosa-1(23),3(25),5,19,21-pentaene-12,18-dione

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Chemical information

Composition
Formula: C18H22N6O3 / Number of atoms: 49 / Formula weight: 370.406 / Formal charge: 0
Others

8h6p

Type: non-polymer / PDB classification: HETAIN / Three letter code: WZU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8H6P
History
Create componentOct 25, 2022
Other modificationFeb 2, 2023
Initial releaseFeb 22, 2023
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

ACDLabs 12.01O=C1NCCCNC(=O)OC2CC(CC2)c2cc(n[NH]2)Nc2cccc1n2
CACTVS 3.385O=C1NCCCNC(=O)c2cccc(Nc3cc([nH]n3)[CH]4CC[CH](C4)O1)n2
OpenEye OEToolkits 2.0.7c1cc2nc(c1)Nc3cc([nH]n3)C4CCC(C4)OC(=O)NCCCNC2=O

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SMILES CANONICAL

CACTVS 3.385O=C1NCCCNC(=O)c2cccc(Nc3cc([nH]n3)[C@H]4CC[C@H](C4)O1)n2
OpenEye OEToolkits 2.0.7c1cc2nc(c1)Nc3cc([nH]n3)[C@H]4CC[C@H](C4)OC(=O)NCCCNC2=O

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InChI

InChI 1.06InChI=1S/C18H22N6O3/c25-17-13-3-1-4-15(21-13)22-16-10-14(23-24-16)11-5-6-12(9-11)27-18(26)20-8-2-7-19-17/h1,3-4,10-12H,2,5-9H2,(H,19,25)(H,20,26)(H2,21,22,23,24)/t11-,12+/m0/s1

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InChIKey

InChI 1.06PAUCLFRVLMCKBQ-NWDGAFQWSA-N

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PDB entries

Showing all 1 items

PDB-8h6p:
Complex structure of CDK2/Cyclin E1 and a potent, selective macrocyclic inhibitor

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