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- ChemComp-K75: (8~{R})-~{N}2-methyl-8-prop-1-ynyl-7,8-dihydro-3~{H}-imidazo[4,5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: K75
NameName: (8~{R})-~{N}2-methyl-8-prop-1-ynyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine

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Chemical information

Composition
Formula: C13H14N6 / Number of atoms: 33 / Formula weight: 254.29 / Formal charge: 0
Others

6rkq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K75 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RKQ
History
Create componentMay 1, 2019
Initial releaseJun 3, 2020
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 3.385CNc1[nH]c2cc3N=C(N)N[CH](C#CC)c3cc2n1
OpenEye OEToolkits 2.0.7CC#CC1c2cc3c(cc2N=C(N1)N)[nH]c(n3)NC

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SMILES CANONICAL

CACTVS 3.385CNc1[nH]c2cc3N=C(N)N[C@H](C#CC)c3cc2n1
OpenEye OEToolkits 2.0.7CC#C[C@@H]1c2cc3c(cc2N=C(N1)N)[nH]c(n3)NC

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InChI

InChI 1.03InChI=1S/C13H14N6/c1-3-4-8-7-5-10-11(19-13(15-2)18-10)6-9(7)17-12(14)16-8/h5-6,8H,1-2H3,(H3,14,16,17)(H2,15,18,19)/t8-/m1/s1

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InChIKey

InChI 1.03BBZKTHUVWQCRHC-MRVPVSSYSA-N

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PDB entries

Showing all 1 items

PDB-6rkq:
Crystal Structure of TGT in complex with N2-methyl-8-(prop-1-yn-1-yl)-3H,7H,8H-imidazo[4,5-g]quinazoline-2,6-diamine

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