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BioLiP

PDB CCD ID: LTC
Number of entries in BioLiP: 5
Chemical formula: C39 H70 N2 O13
InChI: InChI=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
InChIKey: PANDRCFROUDETH-PVQRVOPISA-N
SMILES:
SoftwareSMILES
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
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
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)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
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
Name:(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;
Lipoteichoic acid
ZINC: ZINC000098209129
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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