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- ChemComp-V0K: 1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N}-[(1~{R})-2-[[(3~{E})-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: V0K
NameName: 1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N}-[(1~{R})-2-[[(3~{E})-3-(1~{H}-imidazol-5-ylmethylidene)-2-oxidanylidene-1~{H}-indol-5-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-6-methyl-2- ...Name: 1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N}-[(1~{R})-2-[[(3~{E})-3-(1~{H}-imidazol-5-ylmethylidene)-2-oxidanylidene-1~{H}-indol-5-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-6-methyl-2-oxidanylidene-pyridine-3-carboxamide

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Chemical information

Composition
Formula: C34H26F2N6O4 / Number of atoms: 72 / Formula weight: 620.605 / Formal charge: 0
Others

7o2v

Type: non-polymer / PDB classification: HETAIN / Three letter code: V0K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7O2V
History
Create componentApr 1, 2021
Initial releaseOct 20, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385CC1=CC=C(C(=O)N[CH](C(=O)Nc2ccc3NC(=O)C(=Cc4[nH]cnc4)c3c2)c5ccccc5)C(=O)N1Cc6ccc(F)c(F)c6
OpenEye OEToolkits 2.0.7CC1=CC=C(C(=O)N1Cc2ccc(c(c2)F)F)C(=O)NC(c3ccccc3)C(=O)Nc4ccc5c(c4)C(=Cc6cnc[nH]6)C(=O)N5

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SMILES CANONICAL

CACTVS 3.385CC1=CC=C(C(=O)N[C@@H](C(=O)Nc2ccc3NC(=O)/C(=C/c4[nH]cnc4)c3c2)c5ccccc5)C(=O)N1Cc6ccc(F)c(F)c6
OpenEye OEToolkits 2.0.7CC1=CC=C(C(=O)N1Cc2ccc(c(c2)F)F)C(=O)N[C@H](c3ccccc3)C(=O)Nc4ccc5c(c4)/C(=C\c6cnc[nH]6)/C(=O)N5

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InChI

InChI 1.03InChI=1S/C34H26F2N6O4/c1-19-7-10-24(34(46)42(19)17-20-8-11-27(35)28(36)13-20)31(43)41-30(21-5-3-2-4-6-21)33(45)39-22-9-12-29-25(14-22)26(32(44)40-29)15-23-16-37-18-38-23/h2-16,18,30H,17H2,1H3,(H,37,38)(H,39,45)(H,40,44)(H,41,43)/b26-15+/t30-/m1/s1

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InChIKey

InChI 1.03KHPDVVDNRUBARQ-WOZRVJTFSA-N

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PDB entries

Showing all 1 items

PDB-7o2v:
AURORA KINASE A IN COMPLEX WITH THE AUR-A/PDK1 INHIBITOR VI8

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