BioLiP

PDB

BioLiP

PDB CCD ID:

MHY

Number of entries in BioLiP:

Chemical formula:

C15 H15 F2 N3 O5

InChI:

InChI=1S/C15H15F2N3O5/c1-6(21)12(18)14-19-10(15(25)20(14)5-11(22)23)4-7-2-8(16)13(24)9(17)3-7/h2-4,6,12,21,24H,5,18H2,1H3,(H,22,23)/b10-4-/t6-,12+/m1/s1

InChIKey:

JOCWFVNTLFNTOQ-XMJMQUNESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C(C1=NC(=Cc2cc(c(c(c2)F)O)F)C(=O)N1CC(=O)O)N)O
OpenEye OEToolkits 2.0.7	C[C@H]([C@@H](C1=N/C(=C\c2cc(c(c(c2)F)O)F)/C(=O)N1CC(=O)O)N)O
CACTVS 3.385	C[C@@H](O)[C@H](N)C1=N\C(=C/c2cc(F)c(O)c(F)c2)C(=O)N1CC(O)=O
CACTVS 3.385	C[CH](O)[CH](N)C1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1CC(O)=O
ACDLabs 12.01	NC(C1=N/C(C(N1CC(O)=O)=O)=C\c2cc(F)c(c(c2)F)O)C(O)C

Name:

{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3,5-difluoro-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).