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BioLiP

PDB CCD ID: 49A
Number of entries in BioLiP: 1
Chemical formula: C11 H19 N3 O6
InChI: InChI=1S/C11H19N3O6/c1-4(15)14-8-5(13)2-7(11(18)19)20-10(8)9(17)6(16)3-12/h2,5-6,8-10,16-17H,3,12-13H2,1H3,(H,14,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
InChIKey: XDWUALXMEIYOQM-UFGQHTETSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C=C(OC1C(C(CN)O)O)C(=O)O)N
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CN)O)O)C(=O)O)N
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](N)C=C(O[C@H]1[C@H](O)[C@H](O)CN)C(O)=O
CACTVS 3.341CC(=O)N[CH]1[CH](N)C=C(O[CH]1[CH](O)[CH](O)CN)C(O)=O
ACDLabs 10.04O=C(O)C=1OC(C(O)C(O)CN)C(NC(=O)C)C(C=1)N
Name:4,9-AMINO-2,4-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID
ChEMBL: CHEMBL141088
ZINC: ZINC000005884077
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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