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- ChemComp-F1D: methyl 4-(3-{(1R)-2-cyano-1-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: F1D
NameName: methyl 4-(3-{(1R)-2-cyano-1-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]ethyl}phenoxy)piperidine-1-carboxylate

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Chemical information

Composition
Formula: C22H25N7O4 / Number of atoms: 58 / Formula weight: 451.478 / Formal charge: 0
Others

6chn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F1D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CHN
History
Create componentFeb 23, 2018
Initial releaseApr 4, 2018
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

ACDLabs 12.01C(=O)(N4CCC(Oc3cc(C(Nc1nn2C(=O)CC(=Nc2n1)C)CC#N)ccc3)CC4)OC
CACTVS 3.385COC(=O)N1CCC(CC1)Oc2cccc(c2)[CH](CC#N)Nc3nn4C(=O)CC(=Nc4n3)C
OpenEye OEToolkits 2.0.6CC1=Nc2nc(nn2C(=O)C1)NC(CC#N)c3cccc(c3)OC4CCN(CC4)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)N1CCC(CC1)Oc2cccc(c2)[C@@H](CC#N)Nc3nn4C(=O)CC(=Nc4n3)C
OpenEye OEToolkits 2.0.6CC1=Nc2nc(nn2C(=O)C1)N[C@H](CC#N)c3cccc(c3)OC4CCN(CC4)C(=O)OC

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InChI

InChI 1.03InChI=1S/C22H25N7O4/c1-14-12-19(30)29-21(24-14)26-20(27-29)25-18(6-9-23)15-4-3-5-17(13-15)33-16-7-10-28(11-8-16)22(31)32-2/h3-5,13,16,18H,6-8,10-12H2,1-2H3,(H,25,27)/t18-/m1/s1

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InChIKey

InChI 1.03BAVCOKCQUYWPLU-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 4-(3-{(1R)-2-cyano-1-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]ethyl}phenoxy)piperidine-1-carboxylate
OpenEye OEToolkits 2.0.6methyl 4-[3-[(1~{R})-2-cyano-1-[(5-methyl-7-oxidanylidene-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]ethyl]phenoxy]piperidine-1-carboxylate

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PDB entries

Showing all 1 items

PDB-6chn:
Phosphopantetheine adenylyltransferase (CoaD) in complex with methyl (R)-4-(3-(2-cyano-1-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)ethyl)phenoxy)piperidine-1-carboxylate

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