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- ChemComp-0NR: methyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~3,7~]dec-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0NR
NameName: methyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihydro-1,8-naphthyridine-2-carboxylate

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Chemical information

Composition
Formula: C34H34N4O4 / Number of atoms: 76 / Formula weight: 562.658 / Formal charge: 0
Others

4e73

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0NR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E73
History
Create componentMar 23, 2012
Initial releaseMay 29, 2013
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 12.01O=C(NC3C2CC1CC3CC(N)(C1)C2)c4ccc(cc4)CC=6C(=O)c5c(nccc5)N(C=6C(=O)OC)c7ccccc7
CACTVS 3.370COC(=O)C1=C(Cc2ccc(cc2)C(=O)NC3[CH]4CC5C[CH]3CC(N)(C5)C4)C(=O)c6cccnc6N1c7ccccc7
OpenEye OEToolkits 1.7.6COC(=O)C1=C(C(=O)c2cccnc2N1c3ccccc3)Cc4ccc(cc4)C(=O)NC5C6CC7CC5CC(C7)(C6)N

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SMILES CANONICAL

CACTVS 3.370COC(=O)C1=C(Cc2ccc(cc2)C(=O)NC3[C@@H]4CC5C[C@H]3CC(N)(C5)C4)C(=O)c6cccnc6N1c7ccccc7
OpenEye OEToolkits 1.7.6COC(=O)C1=C(C(=O)c2cccnc2N1c3ccccc3)Cc4ccc(cc4)C(=O)NC5[C@@H]6CC7C[C@H]5CC(C6)(C7)N

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InChI

InChI 1.03InChI=1S/C34H34N4O4/c1-42-33(41)29-27(30(39)26-8-5-13-36-31(26)38(29)25-6-3-2-4-7-25)16-20-9-11-22(12-10-20)32(40)37-28-23-14-21-15-24(28)19-34(35,17-21)18-23/h2-13,21,23-24,28H,14-19,35H2,1H3,(H,37,40)/t21-,23-,24+,28-,34-

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InChIKey

InChI 1.03OVPCOPWFTZDTCI-CJYKQNLHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihydro-1,8-naphthyridine-2-carboxylate
OpenEye OEToolkits 1.7.6methyl 3-[[4-[[(1S,3R)-5-azanyl-2-adamantyl]carbamoyl]phenyl]methyl]-4-oxidanylidene-1-phenyl-1,8-naphthyridine-2-carboxylate

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PDB entries

Showing all 1 items

PDB-4e73:
Crystal structure of JNK1beta-JIP in complex with an azaquinolone inhbitor

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