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- ChemComp-40V: N-{[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-8-hy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 40V
NameName: N-{[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide

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Chemical information

Composition
Formula: C28H32N4O5 / Number of atoms: 69 / Formula weight: 504.577 / Formal charge: 0
Others

4xii

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 40V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XII
History
Create componentJan 8, 2015
Initial releaseJul 7, 2015
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01[O-][N+](=O)c1cc(c(O)c2ncccc12)C(=O)N(CCOC)CC5CCCN(C4Cc3ccccc3C4)C5
CACTVS 3.385COCCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4cc(c5cccnc5c4O)[N+]([O-])=O
OpenEye OEToolkits 1.9.2COCCN(CC1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4cc(c5cccnc5c4O)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385COCCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4cc(c5cccnc5c4O)[N+]([O-])=O
OpenEye OEToolkits 1.9.2COCCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4cc(c5cccnc5c4O)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C28H32N4O5/c1-37-13-12-31(28(34)24-16-25(32(35)36)23-9-4-10-29-26(23)27(24)33)18-19-6-5-11-30(17-19)22-14-20-7-2-3-8-21(20)15-22/h2-4,7-10,16,19,22,33H,5-6,11-15,17-18H2,1H3/t19-/m1/s1

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InChIKey

InChI 1.03XTNPQSRETUCLAG-LJQANCHMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide
OpenEye OEToolkits 1.9.2N-[[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-5-nitro-8-oxidanyl-quinoline-7-carboxamide

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PDB entries

Showing all 1 items

PDB-4xii:
X-ray structure of human butyrylcholinesterase in complex with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide

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