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- ChemComp-YX4: 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluo... -

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Basic information

EntryDatabase: PDB chemical components / ID: YX4
NameName: 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol

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Chemical information

Composition
Formula: C29H30F2N6O2 / Number of atoms: 69 / Formula weight: 532.584 / Formal charge: 0
Others

7mcf

Type: non-polymer / PDB classification: HETAIN / Three letter code: YX4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MCF
History
Create componentApr 2, 2021
Initial releaseMay 26, 2021
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 12.01CC(C)(O)c1ccc2c(n(c3cc(cnc32)c2c(C)nnn2C)C(C2CCOCC2)c2ncccc2F)c1F
CACTVS 3.385Cn1nnc(C)c1c2cnc3c(c2)n([CH](C4CCOCC4)c5ncccc5F)c6c(F)c(ccc36)C(C)(C)O
OpenEye OEToolkits 2.0.7Cc1c(n(nn1)C)c2cc3c(c4ccc(c(c4n3C(c5c(cccn5)F)C6CCOCC6)F)C(C)(C)O)nc2

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SMILES CANONICAL

CACTVS 3.385Cn1nnc(C)c1c2cnc3c(c2)n([C@@H](C4CCOCC4)c5ncccc5F)c6c(F)c(ccc36)C(C)(C)O
OpenEye OEToolkits 2.0.7Cc1c(n(nn1)C)c2cc3c(c4ccc(c(c4n3[C@H](c5c(cccn5)F)C6CCOCC6)F)C(C)(C)O)nc2

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InChI

InChI 1.03InChI=1S/C29H30F2N6O2/c1-16-26(36(4)35-34-16)18-14-22-24(33-15-18)19-7-8-20(29(2,3)38)23(31)28(19)37(22)27(17-9-12-39-13-10-17)25-21(30)6-5-11-32-25/h5-8,11,14-15,17,27,38H,9-10,12-13H2,1-4H3/t27-/m0/s1

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InChIKey

InChI 1.03GJGSUFHIMBFZFP-MHZLTWQESA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)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)-6-fluoranyl-5-[(~{S})-(3-fluoranylpyridin-2-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

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PDB entries

Showing all 1 items

PDB-7mcf:
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol

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