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- ChemComp-A32: (3-NITRO-5-(3-MORPHOLIN-4-YL-PROPYLAMINOCARBONYL)PHENYL)-GALACTOP... -

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Basic information

EntryDatabase: PDB chemical components / ID: A32
NameName: (3-nitro-5-(3-morpholin-4-yl-propylaminocarbonyl)phenyl)-galactopyranoside
Synonyms: BMSC-0010

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Chemical information

Composition
Formula: C20H29N3O10 / Number of atoms: 62 / Formula weight: 471.458 / Formal charge: 0
Others

1jqy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A32 / Model coordinates PDB-ID: 1JQY
History
Create componentAug 16, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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)NCCCN2CCOCC2)c3
CACTVS 3.341OC[CH]1O[CH](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCCN3CCOCC3)[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)NCCCN3CCOCC3

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@H](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCCN3CCOCC3)[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)NCCCN3CCOCC3

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InChI

InChI 1.03InChI=1S/C20H29N3O10/c24-11-15-16(25)17(26)18(27)20(33-15)32-14-9-12(8-13(10-14)23(29)30)19(28)21-2-1-3-22-4-6-31-7-5-22/h8-10,15-18,20,24-27H,1-7,11H2,(H,21,28)/t15-,16+,17+,18-,20+/m1/s1

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InChIKey

InChI 1.03CBPMHEKCQNCVNT-QTVCLEQKSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(alpha-D-galactopyranosyloxy)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide
OpenEye OEToolkits 1.5.0N-(3-morpholin-4-ylpropyl)-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-1jqy:
HEAT-LABILE ENTEROTOXIN B-PENTAMER WITH LIGAND BMSC-0010

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