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- ChemComp-WCV: cyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: WCV
NameName: cyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,4-dihydroquinolin-1(2H)-yl]methanone

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Chemical information

Composition
Formula: C20H21N5O / Number of atoms: 47 / Formula weight: 347.414 / Formal charge: 0
Others

7kdw

Type: non-polymer / PDB classification: HETAIN / Three letter code: WCV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KDW
History
Create componentOct 14, 2020
Initial releaseDec 9, 2020
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 12.01c1nc(NCC#C)nc(c1)Nc2cc3c(cc2)CCCN3C(C4CC4)=O
CACTVS 3.385O=C(C1CC1)N2CCCc3ccc(Nc4ccnc(NCC#C)n4)cc23
OpenEye OEToolkits 2.0.7C#CCNc1nccc(n1)Nc2ccc3c(c2)N(CCC3)C(=O)C4CC4

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SMILES CANONICAL

CACTVS 3.385O=C(C1CC1)N2CCCc3ccc(Nc4ccnc(NCC#C)n4)cc23
OpenEye OEToolkits 2.0.7C#CCNc1nccc(n1)Nc2ccc3c(c2)N(CCC3)C(=O)C4CC4

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InChI

InChI 1.03InChI=1S/C20H21N5O/c1-2-10-21-20-22-11-9-18(24-20)23-16-8-7-14-4-3-12-25(17(14)13-16)19(26)15-5-6-15/h1,7-9,11,13,15H,3-6,10,12H2,(H2,21,22,23,24)

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InChIKey

InChI 1.03TYUMRZZIYHHWOL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01cyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,4-dihydroquinolin-1(2H)-yl]methanone
OpenEye OEToolkits 2.0.7cyclopropyl-[7-[[2-(prop-2-ynylamino)pyrimidin-4-yl]amino]-3,4-dihydro-2~{H}-quinolin-1-yl]methanone

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PDB entries

Showing all 1 items

PDB-7kdw:
Crystal structure of the bromodomain (BD) of human Bromodomain and PHD finger-containing Transcription Factor (BPTF) bound to Compound 6 (HZ01052)

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