BioLiP

PDB

BioLiP

PDB CCD ID:

SWG

Number of entries in BioLiP:

Chemical formula:

C16 H16 N4 O4

InChI:

InChI=1S/C16H16N4O4/c17-11(8-21)15-19-13(16(24)20(15)7-14(22)23)5-9-6-18-12-4-2-1-3-10(9)12/h1-6,11,18,21H,7-8,17H2,(H,22,23)/b13-5-/t11-/m0/s1

InChIKey:

JQODGFVDKNHIFR-LEBPBNDJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	c1ccc2c(c1)c(c[nH]2)C=C3C(=O)N(C(=N3)C(CO)N)CC(=O)O
CACTVS 3.352	N[C@@H](CO)C1=N\\C(=C/c2c[nH]c3ccccc23)C(=O)N1CC(O)=O
OpenEye OEToolkits 1.6.1	c1ccc2c(c1)c(c[nH]2)\\C=C/3\\C(=O)N(C(=N3)[C@H](CO)N)CC(=O)O
CACTVS 3.352	N[CH](CO)C1=NC(=Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O

Name:

2-[(4Z)-2-[(1R)-1-amino-2-hydroxy-ethyl]-4-(1H-indol-3-ylmethylidene)-5-oxo-imidazol-1-yl]ethanoic acid

ZINC:

ZINC000098209428

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).