BioLiP

PDB

BioLiP

PDB CCD ID:

DYG

Number of entries in BioLiP:

Chemical formula:

C15 H15 N3 O6

InChI:

InChI=1S/C15H15N3O6/c16-10(6-12(20)21)14-17-11(15(24)18(14)7-13(22)23)5-8-1-3-9(19)4-2-8/h1-5,10,19H,6-7,16H2,(H,20,21)(H,22,23)/b11-5-/t10-/m0/s1

InChIKey:

PGTRRWBPGBMHIF-QIMWGGGBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1\C=C/2\C(=O)N(C(=N2)[C@H](CC(=O)O)N)CC(=O)O)O
ACDLabs 10.04	O=C(O)CC(N)C1=N/C(C(=O)N1CC(=O)O)=C\c2ccc(O)cc2
CACTVS 3.341	N[CH](CC(O)=O)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O
CACTVS 3.341	N[C@@H](CC(O)=O)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O
OpenEye OEToolkits 1.5.0	c1cc(ccc1C=C2C(=O)N(C(=N2)C(CC(=O)O)N)CC(=O)O)O

Name:

(3S)-3-amino-3-[(4Z)-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-imidazol-2-yl]propanoic acid;
CHROMOPHORE (ASP-TYR-GLY)

DrugBank:

DB04686

ZINC:

ZINC000058632479

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).