BioLiP

PDB

BioLiP

PDB CCD ID:

QLI

Number of entries in BioLiP:

Chemical formula:

C10 H11 N O5

InChI:

InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1

InChIKey:

OKLGKGPAZUNROU-YUMQZZPRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1N)C(=O)O
OpenEye OEToolkits 1.7.0	C=C(C(=O)O)OC1C=CC=C(C1N)C(=O)O
CACTVS 3.370	N[CH]1[CH](OC(=C)C(O)=O)C=CC=C1C(O)=O
CACTVS 3.370	N[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O
ACDLabs 12.01	O=C(O)C1=CC=CC(O/C(C(=O)O)=C)C1N

Name:

(5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid;
2-amino-2-deoxy-isochorismic acid

ZINC:

ZINC000056874942

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).