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BioLiP

PDB CCD ID: BND
Number of entries in BioLiP: 1
Chemical formula: C19 H26 N2 O9
InChI: InChI=1S/C19H26N2O9/c1-10(22)21-14-12(23)8-19(29-2,18(27)28)30-16(14)15(25)13(24)9-20-17(26)11-6-4-3-5-7-11/h3-7,12-16,23-25H,8-9H2,1-2H3,(H,20,26)(H,21,22)(H,27,28)/t12-,13+,14+,15+,16+,19+/m0/s1
InChIKey: ULZLCALWUIQOMB-YRIWUQCMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CNC(=O)c2ccccc2)O)O)(C(=O)O)OC)O
CACTVS 3.341CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CNC(=O)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CNC(=O)c2ccccc2)O)O)(C(=O)O)OC)O
ACDLabs 10.04O=C(c1ccccc1)NCC(O)C(O)C2OC(OC)(C(=O)O)CC(O)C2NC(=O)C
CACTVS 3.341CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CNC(=O)c2ccccc2)C(O)=O
Name:methyl 5-acetamido-3,5,9-trideoxy-9-[(phenylcarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
ME-A-N-BENZOYL-AMINO-9-DEOXY-NEU5AC;
methyl 5-acetamido-3,5,9-trideoxy-9-[(phenylcarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
methyl 5-acetamido-3,5,9-trideoxy-9-[(phenylcarbonyl)amino]-D-glycero-D-galacto-non-2-ulosidonic acid;
methyl 5-acetamido-3,5,9-trideoxy-9-[(phenylcarbonyl)amino]-D-glycero-galacto-non-2-ulosidonic acid
ZINC: ZINC000015877669
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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