BioLiP

PDB

BioLiP

PDB CCD ID:

CR2

Number of entries in BioLiP:

Chemical formula:

C13 H13 N3 O4

InChI:

InChI=1S/C13H13N3O4/c14-6-11-15-10(13(20)16(11)7-12(18)19)5-8-1-3-9(17)4-2-8/h1-5,17H,6-7,14H2,(H,18,19)/b10-5-

InChIKey:

IZZXWFHPOZIXIE-YHYXMXQVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1C=C2C(=O)N(C(=N2)CN)CC(=O)O)O
OpenEye OEToolkits 1.5.0	c1cc(ccc1\C=C/2\C(=O)N(C(=N2)CN)CC(=O)O)O
ACDLabs 10.04	O=C1C(\N=C(N1CC(=O)O)CN)=C\c2ccc(O)cc2
CACTVS 3.341	NCC1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O
CACTVS 3.341	NCC1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O

Name:

{(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
CHROMOPHORE (GLY-TYR-GLY)

DrugBank:

DB03998

ZINC:

ZINC000058632170

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).