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BioLiP

PDB CCD ID: XXA
Number of entries in BioLiP: 0
Chemical formula: C11 H19 N O3
InChI: InChI=1S/C11H19NO3/c1-4-5-6-7-8(2)10(13)9(12-3)11(14)15/h4-6,8-10,12-13H,1,7H2,2-3H3,(H,14,15)/b6-5+/t8-,9+,10-/m1/s1
InChIKey: NEXZFPQXALQHRJ-RNWMEYJFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(NC)C(O)C(C/C=C/C=C)C
OpenEye OEToolkits 1.7.0CC(CC=CC=C)C(C(C(=O)O)NC)O
OpenEye OEToolkits 1.7.0C[C@H](C/C=C/C=C)[C@H]([C@@H](C(=O)O)NC)O
CACTVS 3.370CN[CH]([CH](O)[CH](C)CC=CC=C)C(O)=O
CACTVS 3.370CN[C@@H]([C@H](O)[C@H](C)C/C=C/C=C)C(O)=O
Name:2,4,5-trideoxy-2-(methylamino)-4-[(2E)-penta-2,4-dien-1-yl]-L-xylonic acid
ZINC: ZINC000064746709
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)(download the PDF file).
  • 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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