BioLiP

PDB

BioLiP

PDB CCD ID:

A1BE5

Number of entries in BioLiP:

Chemical formula:

C14 H15 N3 O4

InChI:

InChI=1S/C14H15N3O4/c1-8(15)13-16-11(14(21)17(13)7-12(19)20)6-9-2-4-10(18)5-3-9/h2-6,8,18H,7,15H2,1H3,(H,19,20)/b11-6+/t8-/m0/s1

InChIKey:

UMPNJELZAAOGQG-KIFNTFBYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C1C(\N=C(C(C)N)N1CC(O)=O)=C/c1ccc(O)cc1
OpenEye OEToolkits 3.1.0.0	CC(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)N
CACTVS 3.385	C[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O
OpenEye OEToolkits 3.1.0.0	C[C@@H](C1=N/C(=C/c2ccc(cc2)O)/C(=O)N1CC(=O)O)N
CACTVS 3.385	C[C@H](N)C1=N/C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O

Name:

{(4E)-2-[(1S)-1-aminoethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

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).