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- ChemComp-IBI: N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(... -

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Basic information

EntryDatabase: PDB chemical components / ID: IBI
NameName: N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide
Synonyms: Volasertib

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Chemical information

Composition
Formula: C34H50N8O3 / Number of atoms: 95 / Formula weight: 618.813 / Formal charge: 0
Others

3fc2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IBI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FC2
History
Create componentNov 25, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 29, 2018
Modify synonymsMar 1, 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 10.04O=C6N(c1c(nc(nc1)Nc2ccc(cc2OC)C(=O)NC5CCC(N3CCN(CC3)CC4CC4)CC5)N(C(C)C)C6CC)C
CACTVS 3.341CC[CH]1N(C(C)C)c2nc(Nc3ccc(cc3OC)C(=O)N[CH]4CC[CH](CC4)N5CCN(CC5)CC6CC6)ncc2N(C)C1=O
OpenEye OEToolkits 1.5.0CCC1C(=O)N(c2cnc(nc2N1C(C)C)Nc3ccc(cc3OC)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)C

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SMILES CANONICAL

CACTVS 3.341CC[C@H]1N(C(C)C)c2nc(Nc3ccc(cc3OC)C(=O)N[C@H]4CC[C@@H](CC4)N5CCN(CC5)CC6CC6)ncc2N(C)C1=O
OpenEye OEToolkits 1.5.0CC[C@@H]1C(=O)N(c2cnc(nc2N1C(C)C)Nc3ccc(cc3OC)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)C

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InChI

InChI 1.03InChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25-,26-,28-/m1/s1

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InChIKey

InChI 1.03SXNJFOWDRLKDSF-STROYTFGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide
OpenEye OEToolkits 1.5.0N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]amino]-3-methoxy-benzamide

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PDB entries

Showing all 6 items

PDB-3fc2:
PLK1 in complex with BI6727

PDB-5v67:
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH Volasertib

PDB-5vbr:
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRDT IN COMPLEX WITH Volasertib

PDB-7lak:
Crystal structure of the first bromodomain (BD1) of human BRD2 bound to volasertib

PDB-7lej:
Crystal structure of the second bromodomain (BD2) of human BRDT bound to Volasertib

PDB-7n7n:
Crystal Structure of PI5P4KIIAlpha complex with Volasertib

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