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- ChemComp-UUB: (E)-N-[4-[(1R,3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: UUB
NameName: (E)-N-[4-[(1R,3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide
Synonyms: (~{E})-~{N}-[4-[(1~{R},3~{R})-3-[[5-chloranyl-4-(1~{H}-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide

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Chemical information

Composition
Formula: C30H33ClN6O2 / Number of atoms: 72 / Formula weight: 545.075 / Formal charge: 0
Others

7nxk

Type: non-polymer / PDB classification: HETAIN / Three letter code: UUB / Model coordinates PDB-ID: 7NXK
History
Create componentMar 19, 2021
Initial releaseMay 12, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN(C)CC=CC(=O)Nc1ccc(O[CH]2CCC[CH](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45)cc1
OpenEye OEToolkits 2.0.7CN(C)CC=CC(=O)Nc1ccc(cc1)OC2CCCC(C2)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)Cl

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SMILES CANONICAL

CACTVS 3.385CN(C)C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@H](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45)cc1
OpenEye OEToolkits 2.0.7CN(C)C/C=C/C(=O)Nc1ccc(cc1)O[C@@H]2CCC[C@H](C2)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)Cl

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InChI

InChI 1.03InChI=1S/C30H33ClN6O2/c1-37(2)16-6-11-28(38)34-20-12-14-22(15-13-20)39-23-8-5-7-21(17-23)35-30-33-19-26(31)29(36-30)25-18-32-27-10-4-3-9-24(25)27/h3-4,6,9-15,18-19,21,23,32H,5,7-8,16-17H2,1-2H3,(H,34,38)(H,33,35,36)/t21-,23-/m1/s1

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InChIKey

InChI 1.03DMUSMYYDKCXFKR-FYYLOGMGSA-N

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PDB entries

Showing all 1 items

PDB-7nxk:
Crystal structure of human Cdk12/Cyclin K in complex with the inhibitor BSJ-01-175

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