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BioLiP

PDB CCD ID: SID
Number of entries in BioLiP: 1
Chemical formula: C14 H23 N O9 S
InChI: InChI=1S/C14H23NO9S/c1-6(16)15-10-8(18)4-14(23-3,13(21)22)24-12(10)11(20)9(19)5-25-7(2)17/h8-12,18-20H,4-5H2,1-3H3,(H,15,16)(H,21,22)/t8-,9+,10+,11+,12+,14+/m0/s1
InChIKey: QHXQSHGOUBTADZ-KXEMTNKZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CSC(C)=O)C(O)=O
CACTVS 3.352CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CSC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.0CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CSC(=O)C)O)O)(C(=O)O)OC)O
OpenEye OEToolkits 1.7.0CC(=O)NC1C(CC(OC1C(C(CSC(=O)C)O)O)(C(=O)O)OC)O
ACDLabs 11.02O=C(SCC(O)C(O)C1OC(OC)(C(=O)O)CC(O)C1NC(=O)C)C
Name:methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
methyl 9-S-acetyl-5-(acetylamino)-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
5-N-acetyl-9-S-acetyl-9-thioneuraminic acid methyl glycoside;
methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-D-galacto-non-2-ulosidonic acid;
methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-galacto-non-2-ulosidonic acid
ZINC: ZINC000036464140
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)(download the PDF file).
  • 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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