BioLiP

PDB

BioLiP

PDB CCD ID:

591

Number of entries in BioLiP:

Chemical formula:

C19 H19 N7 O

InChI:

InChI=1S/C19H19N7O/c1-3-26-11-16(10-23-26)19(17(27)25(2)18(20)24-19)15-6-4-5-13(7-15)14-8-21-12-22-9-14/h4-12H,3H2,1-2H3,(H2,20,24)/t19-/m0/s1

InChIKey:

DNDFMOOQRXKYQL-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCn1cc(cn1)[C]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cncnc4
CACTVS 3.370	CCn1cc(cn1)[C@@]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cncnc4
ACDLabs 12.01	O=C4N(C(=NC4(c1cn(nc1)CC)c3cccc(c2cncnc2)c3)N)C
OpenEye OEToolkits 1.7.2	CCn1cc(cn1)C2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cncnc4
OpenEye OEToolkits 1.7.2	CCn1cc(cn1)[C@]2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cncnc4

Name:

(5S)-2-amino-5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-5-[3-(pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one;
WAY-256591

ZINC:

ZINC000072181808

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).