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- ChemComp-J12: N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-(2-THIOPHEN-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: J12
NameName: N-{3-[4-(3-amino-propyl)-piperazin-1-yl]-propyl}-3-(2-thiophen-2-yl-acetylamino)-5-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-benzamide

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Chemical information

Composition
Formula: C29H43N5O8S / Number of atoms: 86 / Formula weight: 621.745 / Formal charge: 0
Others

1pzk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J12 / Model coordinates PDB-ID: 1PZK
History
Create componentJul 17, 2003
Modify descriptorJun 4, 2011
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 10.04O=C(Nc3cc(C(=O)NCCCN1CCN(CCCN)CC1)cc(OC2OC(CO)C(O)C(O)C2O)c3)Cc4sccc4
CACTVS 3.341NCCCN1CCN(CCCNC(=O)c2cc(NC(=O)Cc3sccc3)cc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)c2)CC1
OpenEye OEToolkits 1.5.0c1cc(sc1)CC(=O)Nc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)C(=O)NCCCN4CCN(CC4)CCCN

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SMILES CANONICAL

CACTVS 3.341NCCCN1CCN(CCCNC(=O)c2cc(NC(=O)Cc3sccc3)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c2)CC1
OpenEye OEToolkits 1.5.0c1cc(sc1)CC(=O)Nc2cc(cc(c2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C(=O)NCCCN4CCN(CC4)CCCN

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InChI

InChI 1.03InChI=1S/C29H43N5O8S/c30-5-2-7-33-9-11-34(12-10-33)8-3-6-31-28(40)19-14-20(32-24(36)17-22-4-1-13-43-22)16-21(15-19)41-29-27(39)26(38)25(37)23(18-35)42-29/h1,4,13-16,23,25-27,29,35,37-39H,2-3,5-12,17-18,30H2,(H,31,40)(H,32,36)/t23-,25+,26+,27-,29+/m1/s1

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InChIKey

InChI 1.03ZIXIINLBMSXOQV-ADWZMSLQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-(alpha-D-galactopyranosyloxy)-5-[(thiophen-2-ylacetyl)amino]benzamide
OpenEye OEToolkits 1.5.0N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3-(2-thiophen-2-ylethanoylamino)-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-1pzk:
Cholera Toxin B-Pentamer Complexed With N-Acyl Phenyl Galactoside 9h

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