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BioLiP

PDB CCD ID: 5KQ
Number of entries in BioLiP: 2
Chemical formula: C13 H22 N2 O9
InChI: InChI=1S/C13H22N2O9/c1-5(16)14-4-8(19)10(20)11-9(15-6(2)17)7(18)3-13(23,24-11)12(21)22/h7-11,18-20,23H,3-4H2,1-2H3,(H,14,16)(H,15,17)(H,21,22)/t7-,8-,9+,10-,11+,13+/m0/s1
InChIKey: VOVFDZJABRGWTQ-IAGKUOAJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=O)NC[C@@H]([C@@H]([C@H]1[C@@H]([C@H](C[C@@](O1)(C(=O)O)O)O)NC(=O)C)O)O
OpenEye OEToolkits 1.9.2CC(=O)NCC(C(C1C(C(CC(O1)(C(=O)O)O)O)NC(=O)C)O)O
CACTVS 3.385CC(=O)NC[CH](O)[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1NC(C)=O)C(O)=O
CACTVS 3.385CC(=O)NC[C@H](O)[C@H](O)[C@@H]1O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O
ACDLabs 12.01CC(=O)NC1C(OC(CC1O)(O)C(O)=O)C(O)C(CNC(=O)C)O
Name:(6R)-5-acetamido-6-[(1S,2S)-3-acetamido-1,2-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranosonic acid;
(6R)-5-(acetylamino)-6-[(1S,2S)-3-(acetylamino)-1,2-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranosonic acid;
(6R)-5-acetamido-6-[(1S,2S)-3-acetamido-1,2-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulosonic acid;
(6R)-5-acetamido-6-[(1S,2S)-3-acetamido-1,2-dihydroxypropyl]-3,5-dideoxy-L-threo-hex-2-ulosonic acid;
(6R)-5-acetamido-6-[(1S,2S)-3-acetamido-1,2-dihydroxypropyl]-3,5-dideoxy-threo-hex-2-ulosonic acid
ZINC: ZINC000584904953
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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