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- ChemComp-MV4: 7-[(3R)-3-aminopyrrolidin-1-yl]-6-(naphthalen-1-yl)pyrido[2,3-d]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: MV4
NameName: 7-[(3R)-3-aminopyrrolidin-1-yl]-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine

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Chemical information

Composition
Formula: C21H20N6 / Number of atoms: 47 / Formula weight: 356.424 / Formal charge: 0
Others

6ojh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MV4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OJH
History
Create componentApr 17, 2019
Initial releaseFeb 12, 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 12.01c13nc(ncc1cc(c(N2CCC(N)C2)n3)c5c4ccccc4ccc5)N
CACTVS 3.385N[CH]1CCN(C1)c2nc3nc(N)ncc3cc2c4cccc5ccccc45
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2c3cc4cnc(nc4nc3N5CCC(C5)N)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H]1CCN(C1)c2nc3nc(N)ncc3cc2c4cccc5ccccc45
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2c3cc4cnc(nc4nc3N5CC[C@H](C5)N)N

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InChI

InChI 1.03InChI=1S/C21H20N6/c22-15-8-9-27(12-15)20-18(10-14-11-24-21(23)26-19(14)25-20)17-7-3-5-13-4-1-2-6-16(13)17/h1-7,10-11,15H,8-9,12,22H2,(H2,23,24,25,26)/t15-/m1/s1

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InChIKey

InChI 1.03LGFLKSRFTIOLSI-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-[(3R)-3-aminopyrrolidin-1-yl]-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine
OpenEye OEToolkits 2.0.77-[(3~{R})-3-azanylpyrrolidin-1-yl]-6-naphthalen-1-yl-pyrido[2,3-d]pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-6ojh:
Crystal Structure of Haemophilus Influenzae Biotin Carboxylase Complexed with (R)-7-(3-aminopyrrolidin-1-yl)-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine

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