BioLiP

PDB

BioLiP

PDB CCD ID:

X45

Number of entries in BioLiP:

Chemical formula:

C23 H22 N4 O2

InChI:

InChI=1S/C23H22N4O2/c1-15-12-19(9-10-20(15)29-3)23(21(28)27(2)22(24)26-23)18-8-4-6-16(13-18)17-7-5-11-25-14-17/h4-14H,1-3H3,(H2,24,26)/t23-/m0/s1

InChIKey:

TWVGNKMRZLBNOD-QHCPKHFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1cc(ccc1OC)[C@]2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cccnc4
CACTVS 3.352	COc1ccc(cc1C)[C]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cccnc4
OpenEye OEToolkits 1.7.0	Cc1cc(ccc1OC)C2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cccnc4
CACTVS 3.352	COc1ccc(cc1C)[C@@]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cccnc4
ACDLabs 11.02	O=C2N(C(=NC2(c1cc(c(OC)cc1)C)c4cccc(c3cccnc3)c4)N)C

Name:

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

ChEMBL:

CHEMBL1236759

ZINC:

ZINC000045245214

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).