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- ChemComp-1CD: (13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYCLO[15.6.2.... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1CD
NameName: (13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.16,9.1,12,15.0,2,7.0,21,25]heptacosa-1(24),2,4,6,17(25
Synonyms: 5H,10H-17,19-(IMINOMETHANO)-4,6:9,12-DIMETHANODIBENZ[B,F][1,4,8,9,12]OXATETRAAZACYCLOPENTADECINE-20,23-DIONE,7,8,11,12-

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Chemical information

Composition
Formula: C22H21N5O3 / Number of atoms: 51 / Formula weight: 403.434 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1CD
History
Create componentJun 21, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / DrugBank / PubChem / SureChEMBL / 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

ACDLabs 10.04O=C5Nc3cccc4OC6CN(CCN2Nc1c(cccc1C2=O)C5=Nc34)C(C)C6
CACTVS 3.341C[CH]1C[CH]2CN1CCN3Nc4c(cccc4C5=Nc6c(NC5=O)cccc6O2)C3=O
OpenEye OEToolkits 1.5.0CC1CC2CN1CCN3C(=O)c4cccc(c4N3)C5=Nc6c(cccc6O2)NC5=O

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SMILES CANONICAL

CACTVS 3.341C[C@@H]1C[C@H]2CN1CCN3Nc4c(cccc4C5=Nc6c(NC5=O)cccc6O2)C3=O
OpenEye OEToolkits 1.5.0C[C@@H]1C[C@H]2C[N@]1CCN3C(=O)c4cccc(c4N3)C5=Nc6c(cccc6O2)NC5=O

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InChI

InChI 1.03InChI=1S/C22H21N5O3/c1-12-10-13-11-26(12)8-9-27-22(29)15-5-2-4-14(18(15)25-27)19-21(28)23-16-6-3-7-17(30-13)20(16)24-19/h2-7,12-13,25H,8-11H2,1H3,(H,23,28)/t12-,13+/m1/s1

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InChIKey

InChI 1.03KBLPHMRCKHFBJB-OLZOCXBDSA-N

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PDB entries

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PDB-2ds1:
Human cyclin dependent kinase 2 complexed with the CDK4 inhibitor

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