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BioLiP

PDB CCD ID: MUS
Number of entries in BioLiP: 1
Chemical formula: C21 H25 N O11
InChI: InChI=1S/C21H25NO11/c1-9-5-16(27)31-15-6-11(3-4-12(9)15)32-21(20(29)30)7-13(25)17(22-10(2)24)19(33-21)18(28)14(26)8-23/h3-6,13-14,17-19,23,25-26,28H,7-8H2,1-2H3,(H,22,24)(H,29,30)/t13-,14+,17+,18+,19+,21+/m0/s1
InChIKey: KKDWIUJBUSOPGC-GKHMPSLRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH]1[CH](O)C[C](O[CH]1[CH](O)[CH](O)CO)(Oc2ccc3C(=CC(=O)Oc3c2)C)C(O)=O
OpenEye OEToolkits 1.5.0CC1=CC(=O)Oc2c1ccc(c2)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(Oc2ccc3C(=CC(=O)Oc3c2)C)C(O)=O
OpenEye OEToolkits 1.5.0CC1=CC(=O)Oc2c1ccc(c2)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O
ACDLabs 10.04O=C3Oc2c(ccc(OC1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)C(=O)O)c2)C(=C3)C
Name:4-METHYL-2-OXO-2H-CHROMEN-7-YL 5-(ACETYLAMINO)-3,5-DIDEOXY-L-ERYTHRO-NON-2-ULOPYRANOSIDONIC ACID;
METHYLUMBELLIFERYL SIALIC ACID
ChEMBL: CHEMBL1234524
DrugBank: DB01768
ZINC: ZINC000013526502
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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