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- ChemComp-PQF: 2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(o... -

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Basic information

EntryDatabase: PDB chemical components / ID: PQF
NameName: 2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol

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Chemical information

Composition
Formula: C30H32FN5O2 / Number of atoms: 70 / Formula weight: 513.606 / Formal charge: 0
Others

7uzn

Type: non-polymer / PDB classification: HETAIN / Three letter code: PQF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UZN
History
Create componentMay 29, 2022
Initial releaseAug 17, 2022
External linksUniChem / ChemSpider / BindingDB / 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 12.01CC(C)(O)c1cc2n(c3cc(cnc3c2cc1F)c1c(C)nnn1C)C(C1CCOCC1)c1ccccc1
CACTVS 3.385Cn1nnc(C)c1c2cnc3c(c2)n([CH](C4CCOCC4)c5ccccc5)c6cc(c(F)cc36)C(C)(C)O
OpenEye OEToolkits 2.0.7Cc1c(n(nn1)C)c2cc3c(c4cc(c(cc4n3C(c5ccccc5)C6CCOCC6)C(C)(C)O)F)nc2

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SMILES CANONICAL

CACTVS 3.385Cn1nnc(C)c1c2cnc3c(c2)n([C@@H](C4CCOCC4)c5ccccc5)c6cc(c(F)cc36)C(C)(C)O
OpenEye OEToolkits 2.0.7Cc1c(n(nn1)C)c2cc3c(c4cc(c(cc4n3[C@H](c5ccccc5)C6CCOCC6)C(C)(C)O)F)nc2

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InChI

InChI 1.03InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-14-26-27(32-17-21)22-15-24(31)23(30(2,3)37)16-25(22)36(26)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1

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InChIKey

InChI 1.03UJARZGSRRXPOTK-GDLZYMKVSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
OpenEye OEToolkits 2.0.72-[3-(3,5-dimethyl-1,2,3-triazol-4-yl)-8-fluoranyl-5-[(~{S})-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

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PDB entries

Showing all 1 items

PDB-7uzn:
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMT-206059 AKA 2-{(3M)-3-(1,4-DIMETHYL-1H-1,2,3-TRIAZOL-5-YL)-8-FLUORO-5-[(S)-(OXAN-4-YL)(PHENYL)METHYL]-5H-PYRIDO[3,2-b]INDOL-7-YL}PROPAN-2-OL, TRIPLY DEUTERATED ON THE 4-METHYL GROUP

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