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- ChemComp-LTC: (2S)-1-({3-O-[2-(acetylamino)-4-amino-2,4,6-trideoxy-beta-D-galac... -

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Basic information

EntryDatabase: PDB chemical components / ID: LTC
NameName: (2S)-1-({3-O-[2-(acetylamino)-4-amino-2,4,6-trideoxy-beta-D-galactopyranosyl]-alpha-D-glucopyranosyl}oxy)-3-(heptanoyloxy)propan-2-yl (7Z)-pentadec-7-enoate
Synonyms: Lipoteichoic acid

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Chemical information

Composition
Formula: C39H70N2O13 / Number of atoms: 124 / Formula weight: 774.979 / Formal charge: 0
Others

3a7b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LTC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3A7B
History
Create componentSep 29, 2009
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 11.02O=C(NC2C(O)C(N)C(OC2OC1C(O)C(OC(OCC(OC(=O)CCCCC\C=C/CCCCCCC)COC(=O)CCCCCC)C1O)CO)C)C
CACTVS 3.352CCCCCCCC=CCCCCCC(=O)O[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O[CH]2O[CH](C)[CH](N)[CH](O)[CH]2NC(C)=O)[CH]1O)COC(=O)CCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCC=CCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)C)N)O)NC(=O)C)O)COC(=O)CCCCCC

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SMILES CANONICAL

CACTVS 3.352CCCCCCC\C=C/CCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](C)[C@H](N)[C@H](O)[C@H]2NC(C)=O)[C@H]1O)COC(=O)CCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCC=CCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)C)N)O)NC(=O)C)O)COC(=O)CCCCCC

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InChI

InChI 1.03InChI=1S/C39H70N2O13/c1-5-7-9-11-12-13-14-15-16-17-18-20-22-31(45)52-28(24-49-30(44)21-19-10-8-6-2)25-50-39-36(48)37(34(46)29(23-42)53-39)54-38-33(41-27(4)43)35(47)32(40)26(3)51-38/h14-15,26,28-29,32-39,42,46-48H,5-13,16-25,40H2,1-4H3,(H,41,43)/b15-14-/t26-,28-,29-,32+,33-,34-,35+,36-,37+,38+,39+/m1/s1

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InChIKey

InChI 1.03PANDRCFROUDETH-PVQRVOPISA-N

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SYSTEMATIC NAME

ACDLabs 11.02(2S)-1-({3-O-[2-(acetylamino)-4-amino-2,4,6-trideoxy-beta-D-galactopyranosyl]-alpha-D-glucopyranosyl}oxy)-3-(heptanoyloxy)propan-2-yl (7Z)-pentadec-7-enoate
OpenEye OEToolkits 1.6.1[(2S)-1-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3-acetamido-5-azanyl-4-hydroxy-6-methyl-oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-heptanoyloxy-propan-2-yl] pentadec-7-enoate

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PDB entries

Showing all 3 items

PDB-3a7b:
Crystal structure of TLR2-Streptococcus Pneumoniae lipoteichoic acid complex

PDB-3o4k:
Crystal structure of the complex of peptidoglycan recognition protein (PGRP-S) and lipoteichoic acid at 2.1 A resolution

PDB-3sdf:
Crystal Structure of C-lobe of Bovine lactoferrin Complexed with Lipoteichoic acid at 2.1 A Resolution

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