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- ChemComp-D97: (1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(quinolin-3-ylmethyl)amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: D97
NameName: (1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(quinolin-3-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

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Chemical information

Composition
Formula: C20H25N3O4 / Number of atoms: 52 / Formula weight: 371.43 / Formal charge: 0
Others

5qbk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D97 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QBK
History
Create componentOct 23, 2017
Initial releaseApr 22, 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 12.01O5CCN(C3C4OCC(C(NCc1cc2c(nc1)cccc2)C3O)O4)CC5
CACTVS 3.385O[CH]1[CH](NCc2cnc3ccccc3c2)[CH]4CO[CH](O4)[CH]1N5CCOCC5
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cc(cn2)CNC3C4COC(O4)C(C3O)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.385O[C@H]1[C@H](NCc2cnc3ccccc3c2)[C@H]4CO[C@H](O4)[C@@H]1N5CCOCC5
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cc(cn2)CN[C@@H]3[C@H]4CO[C@H](O4)[C@@H]([C@H]3O)N5CCOCC5

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InChI

InChI 1.03InChI=1S/C20H25N3O4/c24-19-17(22-11-13-9-14-3-1-2-4-15(14)21-10-13)16-12-26-20(27-16)18(19)23-5-7-25-8-6-23/h1-4,9-10,16-20,22,24H,5-8,11-12H2/t16-,17-,18-,19+,20-/m1/s1

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InChIKey

InChI 1.03BOMGHVJKULNWEW-LTFPLMDUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(quinolin-3-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)
OpenEye OEToolkits 2.0.6(1~{S},2~{S},3~{S},4~{R},5~{R})-4-morpholin-4-yl-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

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PDB entries

Showing all 1 items

PDB-5qbk:
Crystal structure of Endothiapepsin-NAT17-347144 complex

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