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- ChemComp-A24: (3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL)PHENYL)-GALACTOPY... -

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Basic information

EntryDatabase: PDB chemical components / ID: A24
NameName: (3-nitro-5-(2-morpholin-4-yl-ethylaminocarbonyl)phenyl)-galactopyranoside
Synonyms: BMSC-0011

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Chemical information

Composition
Formula: C19H27N3O10 / Number of atoms: 59 / Formula weight: 457.432 / Formal charge: 0
Others

1jr0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A24 / Model coordinates PDB-ID: 1JR0
History
Create componentAug 16, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04[O-][N+](=O)c3cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NCCN2CCOCC2)c3
CACTVS 3.341OC[CH]1O[CH](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCN3CCOCC3)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCN3CCOCC3

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@H](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCN3CCOCC3)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCCN3CCOCC3

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InChI

InChI 1.03InChI=1S/C19H27N3O10/c23-10-14-15(24)16(25)17(26)19(32-14)31-13-8-11(7-12(9-13)22(28)29)18(27)20-1-2-21-3-5-30-6-4-21/h7-9,14-17,19,23-26H,1-6,10H2,(H,20,27)/t14-,15+,16+,17-,19+/m1/s1

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InChIKey

InChI 1.03WUPHPSHNWMGIKP-RDHIYWLCSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(alpha-D-galactopyranosyloxy)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
OpenEye OEToolkits 1.5.0N-(2-morpholin-4-ylethyl)-3-nitro-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-benzamide

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PDB entries

Showing all 1 items

PDB-1jr0:
CHOLERA TOXIN B-PENTAMER WITH LIGAND BMSC-0011

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