SEQ2FUN

BioLiP

PDB CCD ID: A1ANO
Number of entries in BioLiP: 1
Chemical formula: C20 H31 N3 O12
InChI: InChI=1S/C20H31N3O12/c1-5-6-33-19(32)23-12(17(28)29)8-34-20(18(30)31)7-13(27)15(22-11(4)26)16(35-20)14(9(2)24)21-10(3)25/h5,9,12-16,24,27H,1,6-8H2,2-4H3,(H,21,25)(H,22,26)(H,23,32)(H,28,29)(H,30,31)/t9-,12-,13-,14-,15-,16-,20-/m0/s1
InChIKey: ANLGCWFIOOJMRV-WVZJQCNQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](O)[C@H](NC(C)=O)[C@@H]1O[C@](C[C@H](O)[C@@H]1NC(C)=O)(OC[C@H](NC(=O)OCC=C)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C(C1C(C(CC(O1)(C(=O)O)OCC(C(=O)O)NC(=O)OCC=C)O)NC(=O)C)NC(=O)C)O
OpenEye OEToolkits 2.0.7C[C@@H]([C@@H]([C@H]1[C@H]([C@H](C[C@](O1)(C(=O)O)OC[C@@H](C(=O)O)NC(=O)OCC=C)O)NC(=O)C)NC(=O)C)O
ACDLabs 12.01CC(O)C(NC(C)=O)C1OC(OCC(NC(=O)OCC=C)C(=O)O)(CC(O)C1NC(C)=O)C(=O)O
CACTVS 3.385C[CH](O)[CH](NC(C)=O)[CH]1O[C](C[CH](O)[CH]1NC(C)=O)(OC[CH](NC(=O)OCC=C)C(O)=O)C(O)=O
Name:(2S,4S,5S,6S)-5-acetamido-6-[(1S,2S)-1-acetamido-2-hydroxypropyl]-2-[(2S)-2-carboxy-2-({[(prop-2-en-1-yl)oxy]carbonyl}amino)ethoxy]-4-hydroxyoxane-2-carboxylic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).