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BioLiP

PDB CCD ID: MNA
Number of entries in BioLiP: 32
Chemical formula: C12 H21 N O9
InChI: InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(21-2,11(19)20)22-10(8)9(18)7(17)4-14/h6-10,14,16-18H,3-4H2,1-2H3,(H,13,15)(H,19,20)/t6-,7+,8+,9+,10+,12+/m0/s1
InChIKey: NJRVVFURCKKXOD-MIDKXNQYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CO)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](CO)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)CO)C(O)=O
ACDLabs 10.04O=C(O)C1(OC)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC)O
Name:2-O-methyl-5-N-acetyl-alpha-D-neuraminic acid;
2-O-METHYL-5-N-ACETYL-ALPHA-D- NEURAMINIC ACID
ChEMBL: CHEMBL1213636
ZINC: ZINC000005884114
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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