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- ChemComp-YW7: 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: YW7
NameName: 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide

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Chemical information

Composition
Formula: C33H35N3O4 / Number of atoms: 75 / Formula weight: 537.649 / Formal charge: 0
Others

5s9q

Type: non-polymer / PDB classification: HETAIN / Three letter code: YW7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5S9Q
History
Create componentApr 1, 2021
Initial releaseSep 29, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01Cc1noc(C)c1c1cc2c(c(c1)C(N)=O)c1ccc(cc1n2C(c1ccccc1)C1CCOCC1)C(C)(C)O
CACTVS 3.385Cc1onc(C)c1c2cc3n([CH](C4CCOCC4)c5ccccc5)c6cc(ccc6c3c(c2)C(N)=O)C(C)(C)O
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2cc(c3c4ccc(cc4n(c3c2)C(c5ccccc5)C6CCOCC6)C(C)(C)O)C(=O)N

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SMILES CANONICAL

CACTVS 3.385Cc1onc(C)c1c2cc3n([C@@H](C4CCOCC4)c5ccccc5)c6cc(ccc6c3c(c2)C(N)=O)C(C)(C)O
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2cc(c3c4ccc(cc4n(c3c2)[C@H](c5ccccc5)C6CCOCC6)C(C)(C)O)C(=O)N

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InChI

InChI 1.03InChI=1S/C33H35N3O4/c1-19-29(20(2)40-35-19)23-16-26(32(34)37)30-25-11-10-24(33(3,4)38)18-27(25)36(28(30)17-23)31(21-8-6-5-7-9-21)22-12-14-39-15-13-22/h5-11,16-18,22,31,38H,12-15H2,1-4H3,(H2,34,37)/t31-/m1/s1

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InChIKey

InChI 1.03VTHVPYFGFCBBJH-WJOKGBTCSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide
OpenEye OEToolkits 2.0.72-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(~{S})-oxan-4-yl(phenyl)methyl]-7-(2-oxidanylpropan-2-yl)carbazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5s9q:
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide

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