BioLiP

PDB

BioLiP

PDB CCD ID:

BJO

Number of entries in BioLiP:

Chemical formula:

C16 H15 N3 O6

InChI:

InChI=1S/C16H15N3O6/c17-11(5-6-13(21)22)15-18-12(16(25)19(15)8-14(23)24)7-9-1-3-10(20)4-2-9/h1-4,7H,5-6,8,17H2,(H,21,22)(H,23,24)/b15-11-

InChIKey:

XGBHJLIZOKMMSK-PTNGSMBKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1=CC(=O)C=CC1=CC2=NC(=C(CCC(=O)O)N)N(C2=O)CC(=O)O
CACTVS 3.385	NC(CCC(O)=O)=C1N=C(C=C2C=CC(=O)C=C2)C(=O)N1CC(O)=O
OpenEye OEToolkits 2.0.6	C1=CC(=O)C=CC1=CC2=N/C(=C(\CCC(=O)O)/N)/N(C2=O)CC(=O)O
CACTVS 3.385	NC(/CCC(O)=O)=C1/N=C(C=C2C=CC(=O)C=C2)C(=O)N1CC(O)=O
ACDLabs 12.01	O=C(CC\C(=C2/N=C(\C=C1/C=CC(C=C1)=O)C(=O)N2CC(=O)O)N)O

Name:

(4Z)-4-amino-4-{1-(carboxymethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-1,5-dihydro-2H-imidazol-2-ylidene}butanoic acid;
CHROMOPHORE (GLU-TYR-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).