BioLiP

PDB

BioLiP

PDB CCD ID:

IO8

Number of entries in BioLiP:

Chemical formula:

C15 H14 N4 O3

InChI:

InChI=1S/C15H14N4O3/c16-6-13-18-12(15(22)19(13)8-14(20)21)5-9-7-17-11-4-2-1-3-10(9)11/h1-5,7,17H,6,8,16H2,(H,20,21)/b12-5-

InChIKey:

LTDNFCXBDXPOFY-XGICHPGQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c[nH]2)/C=C\3/C(=O)N(C(=N3)CN)CC(=O)O
CACTVS 3.385	NCC1=NC(=Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c[nH]2)C=C3C(=O)N(C(=N3)CN)CC(=O)O
CACTVS 3.385	NCC1=NC(=C\c2c[nH]c3ccccc23)/C(=O)N1CC(O)=O

Name:

2-[2-(aminomethyl)-4-(1H-indol-3-ylmethyl)-5-oxidanylidene-4H-imidazol-1-yl]ethanoic acid;
CHROMOPHORE (GLY-TRP-GLY)

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).