BioLiP

PDB

BioLiP

PDB CCD ID:

WCR

Number of entries in BioLiP:

Chemical formula:

C13 H15 N3 O5

InChI:

InChI=1S/C13H15N3O5/c14-7-13(21)15-10(12(20)16(13)6-11(18)19)5-8-1-3-9(17)4-2-8/h1-5,15,17,21H,6-7,14H2,(H,18,19)/b10-5-/t13-/m1/s1

InChIKey:

UQGMLEZTYYSNFC-OMPYUXFZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)CN1C(=O)/C(NC1(O)CN)=C/c2ccc(O)cc2
OpenEye OEToolkits 1.7.2	c1cc(ccc1C=C2C(=O)N(C(N2)(CN)O)CC(=O)O)O
CACTVS 3.370	NC[C]1(O)NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O
CACTVS 3.370	NC[C@@]1(O)NC(=C\c2ccc(O)cc2)/C(=O)N1CC(O)=O
OpenEye OEToolkits 1.7.2	c1cc(ccc1/C=C\2/C(=O)N([C@](N2)(CN)O)CC(=O)O)O

Name:

[(2R,4Z)-2-(aminomethyl)-2-hydroxy-4-(4-hydroxybenzylidene)-5-oxoimidazolidin-1-yl]acetic acid

ZINC:

ZINC000103560400

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).