BioLiP

PDB

BioLiP

PDB CCD ID:

A1A48

Number of entries in BioLiP:

Chemical formula:

C18 H16 N4 O5

InChI:

InChI=1S/C18H16N4O5/c19-12(5-6-15(23)24)17-21-14(18(27)22(17)9-16(25)26)7-10-8-20-13-4-2-1-3-11(10)13/h1-4,7-8,19-20H,5-6,9H2,(H,23,24)(H,25,26)/b14-7-,19-12-

InChIKey:

QVDHEUVDWAUECU-OBDXYOGDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c[nH]2)C=C3C(=O)N(C(=N3)C(=N)CCC(=O)O)CC(=O)O
OpenEye OEToolkits 2.0.7	[H]/N=C(/CCC(=O)O)\C1=N/C(=C\c2c[nH]c3c2cccc3)/C(=O)N1CC(=O)O
CACTVS 3.385	OC(=O)CCC(=N)C1=NC(=Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O
ACDLabs 14.52	O=C1C(/N=C(C(=N)CCC(=O)O)N1CC(O)=O)=C/c1c[NH]c2ccccc21
CACTVS 3.385	OC(=O)CCC(=N)C1=NC(=C\c2c[nH]c3ccccc23)/C(=O)N1CC(O)=O

Name:

(4Z)-4-{(4Z)-1-(carboxymethyl)-4-[(1H-indol-3-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}-4-iminobutanoic 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).