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- ChemComp-0BA: 2-oxidanyl-N-[[(3R)-3-oxidanyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0BA
NameName: 2-oxidanyl-N-[[(3R)-3-oxidanyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]-4-[[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide

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Chemical information

Composition
Formula: C29H38N6O3 / Number of atoms: 76 / Formula weight: 518.65 / Formal charge: 0
Others

7oqo

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0BA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OQO
History
Create componentJun 3, 2021
Initial releaseOct 20, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385CC(C)[CH]1N(Cc2ccc(c(O)c2)C(=O)NC[C]3(O)CCCN(C3)c4ncnc5[nH]ccc45)CC16CCC6
OpenEye OEToolkits 2.0.7CC(C)C1C2(CCC2)CN1Cc3ccc(c(c3)O)C(=O)NCC4(CCCN(C4)c5c6cc[nH]c6ncn5)O

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@H]1N(Cc2ccc(c(O)c2)C(=O)NC[C@]3(O)CCCN(C3)c4ncnc5[nH]ccc45)CC16CCC6
OpenEye OEToolkits 2.0.7CC(C)[C@H]1C2(CCC2)CN1Cc3ccc(c(c3)O)C(=O)NC[C@@]4(CCCN(C4)c5c6cc[nH]c6ncn5)O

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InChI

InChI 1.03InChI=1S/C29H38N6O3/c1-19(2)24-28(8-3-9-28)16-35(24)14-20-5-6-21(23(36)13-20)27(37)31-15-29(38)10-4-12-34(17-29)26-22-7-11-30-25(22)32-18-33-26/h5-7,11,13,18-19,24,36,38H,3-4,8-10,12,14-17H2,1-2H3,(H,31,37)(H,30,32,33)/t24-,29+/m0/s1

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InChIKey

InChI 1.03KWHHOOQYPVRBOP-PWUYWRBVSA-N

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PDB entries

Showing all 1 items

PDB-7oqo:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ111

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