BioLiP

PDB

BioLiP

PDB CCD ID:

QCD

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O6

InChI:

InChI=1S/C16H19N3O6/c1-8(20)14(17)15-18-10(16(24)19(15)7-13(22)23)5-9-3-4-11(21)12(6-9)25-2/h3-6,8,14,20-21H,7,17H2,1-2H3,(H,22,23)/b10-5-/t8-,14+/m1/s1

InChIKey:

GBSWTVBFPAABMW-ROYMEAFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(ccc1O)\C=C2/N=C([C@@H](N)[C@@H](C)O)N(CC(O)=O)C2=O
OpenEye OEToolkits 2.0.7	CC(C(C1=NC(=Cc2ccc(c(c2)OC)O)C(=O)N1CC(=O)O)N)O
OpenEye OEToolkits 2.0.7	C[C@H]([C@@H](C1=N/C(=C\c2ccc(c(c2)OC)O)/C(=O)N1CC(=O)O)N)O
CACTVS 3.385	COc1cc(ccc1O)C=C2N=C([CH](N)[CH](C)O)N(CC(O)=O)C2=O
ACDLabs 12.01	NC(C(O)C)C1=N/C(C(N1CC(O)=O)=O)=C\c2cc(OC)c(cc2)O

Name:

{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-methoxyphenyl)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).