BioLiP

PDB

BioLiP

PDB CCD ID:

BF6

Number of entries in BioLiP:

Chemical formula:

C20 H17 N3 O4

InChI:

InChI=1S/C20H17N3O4/c21-11-17-22-16(20(27)23(17)12-18(24)25)10-13-6-8-15(9-7-13)19(26)14-4-2-1-3-5-14/h1-10H,11-12,21H2,(H,24,25)/b16-10-

InChIKey:

HXSAGPWZHSXBJP-YBEGLDIGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C(=O)c2ccc(cc2)C=C3C(=O)N(C(=N3)CN)CC(=O)O
CACTVS 3.385	NCC1=NC(=C/c2ccc(cc2)C(=O)c3ccccc3)\C(=O)N1CC(O)=O
ACDLabs 12.01	C(=C1\N=C(CN)N(CC(O)=O)C1=O)\c3ccc(C(c2ccccc2)=O)cc3
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C(=O)c2ccc(cc2)/C=C\3/C(=O)N(C(=N3)CN)CC(=O)O
CACTVS 3.385	NCC1=NC(=Cc2ccc(cc2)C(=O)c3ccccc3)C(=O)N1CC(O)=O

Name:

[(4Z)-2-(aminomethyl)-4-{[4-(benzenecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid;
PEPTIDE DERIVED CHROMOPHORE

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).