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- ChemComp-JBS: 1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: JBS
NameName: 1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol

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Chemical information

Composition
Formula: C30H32N6O3 / Number of atoms: 71 / Formula weight: 524.613 / Formal charge: 0
Others

6mau

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JBS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MAU
History
Create componentAug 29, 2018
Initial releaseApr 3, 2019
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

ACDLabs 12.01O5CCN(c3c1cc(ccc1nc(c2cnn(CC(C)(O)C)c2)n3)c4c(C)onc4C)C(C5)c6ccccc6
CACTVS 3.385Cc1onc(C)c1c2ccc3nc(nc(N4CCOC[CH]4c5ccccc5)c3c2)c6cnn(CC(C)(C)O)c6
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2ccc3c(c2)c(nc(n3)c4cnn(c4)CC(C)(C)O)N5CCOCC5c6ccccc6

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SMILES CANONICAL

CACTVS 3.385Cc1onc(C)c1c2ccc3nc(nc(N4CCOC[C@@H]4c5ccccc5)c3c2)c6cnn(CC(C)(C)O)c6
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2ccc3c(c2)c(nc(n3)c4cnn(c4)CC(C)(C)O)N5CCOC[C@@H]5c6ccccc6

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InChI

InChI 1.03InChI=1S/C30H32N6O3/c1-19-27(20(2)39-34-19)22-10-11-25-24(14-22)29(36-12-13-38-17-26(36)21-8-6-5-7-9-21)33-28(32-25)23-15-31-35(16-23)18-30(3,4)37/h5-11,14-16,26,37H,12-13,17-18H2,1-4H3/t26-/m1/s1

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InChIKey

InChI 1.03SUFVOUWYHJXPBW-AREMUKBSSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol
OpenEye OEToolkits 2.0.61-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3~{S})-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]-2-methyl-propan-2-ol

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PDB entries

Showing all 1 items

PDB-6mau:
Crystal structure of human BRD4(1) in complex with CN210 (compound 19)

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