BioLiP

PDB

BioLiP

PDB CCD ID:

XXA

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 12.01	O=C(O)C(NC)C(O)C(C/C=C/C=C)C
OpenEye OEToolkits 1.7.0	CC(CC=CC=C)C(C(C(=O)O)NC)O
OpenEye OEToolkits 1.7.0	C[C@H](C/C=C/C=C)[C@H]([C@@H](C(=O)O)NC)O
CACTVS 3.370	CN[CH]([CH](O)[CH](C)CC=CC=C)C(O)=O
CACTVS 3.370	CN[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, 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).