BioLiP

PDB

BioLiP

PDB CCD ID:

472

Number of entries in BioLiP:

Chemical formula:

C20 H17 N5 O

InChI:

InChI=1S/C20H17N5O/c1-25-18(26)20(24-19(25)21,16-7-10-22-11-8-16)17-6-2-4-14(12-17)15-5-3-9-23-13-15/h2-13H,1H3,(H2,21,24)/t20-/m1/s1

InChIKey:

AIKOTXHNUIYVMD-HXUWFJFHSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CN1C(=N[C](c2ccncc2)(c3cccc(c3)c4cccnc4)C1=O)N
ACDLabs 11.02	O=C2N(C(=NC2(c1ccncc1)c4cccc(c3cccnc3)c4)N)C
CACTVS 3.352	CN1C(=N[C@](c2ccncc2)(c3cccc(c3)c4cccnc4)C1=O)N
OpenEye OEToolkits 1.7.0	CN1C(=O)C(N=C1N)(c2ccncc2)c3cccc(c3)c4cccnc4
OpenEye OEToolkits 1.7.0	CN1C(=O)[C@@](N=C1N)(c2ccncc2)c3cccc(c3)c4cccnc4

Name:

(5S)-2-amino-3-methyl-5-pyridin-4-yl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one

ZINC:

ZINC000034804867

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).