BioLiP

PDB

BioLiP

PDB CCD ID:

M3V

Number of entries in BioLiP:

Chemical formula:

C16 H16 N4 O4

InChI:

InChI=1S/C16H16N4O4/c1-9(21)14(18)15-19-12(16(24)20(15)8-13(22)23)6-10-2-4-11(7-17)5-3-10/h2-6,9,14,21H,8,18H2,1H3,(H,22,23)/b12-6-/t9-,14+/m1/s1

InChIKey:

IPIWCCQKJIIXPN-XPXYSCHSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](O)[CH](N)C1=NC(=Cc2ccc(cc2)C#N)C(=O)N1CC(O)=O
ACDLabs 12.01	NC(C2=NC(=[C@H]c1ccc(cc1)C#N)C(N2CC(O)=O)=O)C(O)C
OpenEye OEToolkits 2.0.7	CC(C(C1=NC(=Cc2ccc(cc2)C#N)C(=O)N1CC(=O)O)N)O
OpenEye OEToolkits 2.0.7	C[C@H]([C@@H](C1=N/C(=C\c2ccc(cc2)C#N)/C(=O)N1CC(=O)O)N)O
CACTVS 3.385	C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(cc2)C#N)/C(=O)N1CC(O)=O

Name:

{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-cyanophenyl)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).