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- ChemComp-6TB: 4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6TB
NameName: 4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide
Synonyms: (R)-4-((8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)(methyl)amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

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Chemical information

Composition
Formula: C29H41N7O3 / Number of atoms: 80 / Formula weight: 535.681 / Formal charge: 0
Others

5kj0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6TB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KJ0
History
Create componentJun 20, 2016
Initial releaseAug 9, 2017
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385CC[CH]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)N(C)c4ccc(cc4OC)C(=O)NC5CCN(C)CC5
OpenEye OEToolkits 2.0.5CCC1C(=O)N(c2cnc(nc2N1C3CCCC3)N(C)c4ccc(cc4OC)C(=O)NC5CCN(CC5)C)C

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SMILES CANONICAL

CACTVS 3.385CC[C@H]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)N(C)c4ccc(cc4OC)C(=O)NC5CCN(C)CC5
OpenEye OEToolkits 2.0.5CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)N(C)c4ccc(cc4OC)C(=O)NC5CCN(CC5)C)C

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InChI

InChI 1.03InChI=1S/C29H41N7O3/c1-6-22-28(38)34(3)24-18-30-29(32-26(24)36(22)21-9-7-8-10-21)35(4)23-12-11-19(17-25(23)39-5)27(37)31-20-13-15-33(2)16-14-20/h11-12,17-18,20-22H,6-10,13-16H2,1-5H3,(H,31,37)/t22-/m1/s1

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InChIKey

InChI 1.03ZDNOQFYOJHNBGG-JOCHJYFZSA-N

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PDB entries

Showing all 1 items

PDB-5kj0:
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH DB-1-264-2

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