BioLiP

PDB

BioLiP

PDB CCD ID:

TYO

Number of entries in BioLiP:

Chemical formula:

C9 H13 N O5

InChI:

InChI=1S/C9H13NO5/c10-8(9(12)13)6-7(3-4-11)2-1-5-15-14/h1-5,8,11,14H,6,10H2,(H,12,13)/b4-3?,5-1+,7-2+/t8-/m0/s1

InChIKey:

AMEKAKFJYGGFTQ-BFJUJRPPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C([C@@H](C(=O)O)N)C(=C\C=C\OO)C=CO
OpenEye OEToolkits 1.5.0	C(C(C(=O)O)N)C(=CC=COO)C=CO
CACTVS 3.341	N[CH](CC(C=CO)=CC=COO)C(O)=O
ACDLabs 10.04	O=C(O)C(N)CC(\C=C\O)=C\C=C\OO
CACTVS 3.341	N[C@@H](CC(/C=C/O)=C/C=C/OO)C(O)=O

Name:

(4Z,6E)-2-AMINO-7-HYDROPEROXY-4-[(E)-2-HYDROXYVINYL]HEPTA-4,6-DIENOIC 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).