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- ChemComp-UZB: 9-(2-chloranyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-[(4,4-dim... -

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Basic information

EntryDatabase: PDB chemical components / ID: UZB
NameName: 9-(2-chloranyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one

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Chemical information

Composition
Formula: C28H36ClN7O / Number of atoms: 73 / Formula weight: 522.085 / Formal charge: 0
Others

7o28

Type: non-polymer / PDB classification: HETAIN / Three letter code: UZB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7O28
History
Create componentMar 30, 2021
Initial releaseSep 15, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 3.385CC1(C)CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(CCN(CC4)c5nc(Cl)nc6[nH]ccc56)C3
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(C3)CCN(CC4)c5c6cc[nH]c6nc(n5)Cl)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(CCN(CC4)c5nc(Cl)nc6[nH]ccc56)C3
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(C3)CCN(CC4)c5c6cc[nH]c6nc(n5)Cl)C

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InChI

InChI 1.03InChI=1S/C28H36ClN7O/c1-27(2)8-13-34(14-9-27)17-20-3-5-21(6-4-20)36-18-23(37)33-28(19-36)10-15-35(16-11-28)25-22-7-12-30-24(22)31-26(29)32-25/h3-7,12H,8-11,13-19H2,1-2H3,(H,33,37)(H,30,31,32)

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InChIKey

InChI 1.03QFCRIUPWCMVQHW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7o28:
Crystal structure of the human METTL3-METTL14 complex bound to Compound 19 (ADO_AE_009)

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