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- ChemComp-O2B: 3-methyl-6-[6-[(3~{S})-3-methylmorpholin-4-yl]-1-[(1~{S})-1-pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: O2B
NameName: 3-methyl-6-[6-[(3~{S})-3-methylmorpholin-4-yl]-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

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Chemical information

Composition
Formula: C28H33N9O / Number of atoms: 71 / Formula weight: 511.621 / Formal charge: 0
Others

6xv3

Type: non-polymer / PDB classification: HETAIN / Three letter code: O2B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XV3
History
Create componentJan 21, 2020
Initial releaseJul 8, 2020
External linksUniChem / ChemSpider / 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)Nc1nc(cn2c(C)nnc12)c3nc4cnc(cc4n3[CH](C)c5ccccc5)N6CCOC[CH]6C
OpenEye OEToolkits 2.0.7Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3C(C)c5ccccc5)N6CCOCC6C

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SMILES CANONICAL

CACTVS 3.385CC(C)Nc1nc(cn2c(C)nnc12)c3nc4cnc(cc4n3[C@@H](C)c5ccccc5)N6CCOC[C@@H]6C
OpenEye OEToolkits 2.0.7Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3[C@@H](C)c5ccccc5)N6CCOC[C@@H]6C

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InChI

InChI 1.03InChI=1S/C28H33N9O/c1-17(2)30-26-28-34-33-20(5)36(28)15-23(31-26)27-32-22-14-29-25(35-11-12-38-16-18(35)3)13-24(22)37(27)19(4)21-9-7-6-8-10-21/h6-10,13-15,17-19H,11-12,16H2,1-5H3,(H,30,31)/t18-,19-/m0/s1

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InChIKey

InChI 1.03PPMNCASBGOVBMV-OALUTQOASA-N

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PDB entries

Showing all 1 items

PDB-6xv3:
CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 3

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