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BioLiP

PDB CCD ID: SIO
Number of entries in BioLiP: 6
Chemical formula: C16 H25 N O11
InChI: InChI=1S/C16H25NO11/c1-7(18)17-12-11(27-9(3)20)5-16(25-4,15(23)24)28-14(12)13(22)10(21)6-26-8(2)19/h10-14,21-22H,5-6H2,1-4H3,(H,17,18)(H,23,24)/t10-,11+,12-,13-,14-,16-/m1/s1
InChIKey: PJCATKAGSUTUJA-NVWMEEMDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)O)(C(=O)O)OC)OC(=O)C
OpenEye OEToolkits 1.7.0CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)OC)OC(=O)C
CACTVS 3.370CO[C]1(C[CH](OC(C)=O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)COC(C)=O)C(O)=O
CACTVS 3.370CO[C@@]1(C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)COC(C)=O)C(O)=O
ACDLabs 12.01O=C(OCC(O)C(O)C1OC(OC)(C(=O)O)CC(OC(=O)C)C1NC(=O)C)C
Name:methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
methyl 4,9-di-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosidonic acid;
methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-galacto-non-2-ulosidonic acid
ZINC: ZINC000058655600
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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