BioLiP

PDB

BioLiP

PDB CCD ID:

QL1

Number of entries in BioLiP:

Chemical formula:

C21 H27 N3 O2

InChI:

InChI=1S/C21H27N3O2/c1-24-18(25)21(23-19(24)22,16-3-5-17(26-2)6-4-16)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3,(H2,22,23)/t13-,14+,15-,20-,21-/m1/s1

InChIKey:

BGCGXOOJJMGOQV-JQGYYDNOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)[C@]2(N=C(N)N(C)C2=O)C34CC5CC(CC(C5)C3)C4
ACDLabs 12.01	N4(C(N)=NC(C13CC2CC(C1)CC(C2)C3)(C4=O)c5ccc(cc5)OC)C
OpenEye OEToolkits 2.0.7	CN1C(=O)C(N=C1N)(c2ccc(cc2)OC)C34CC5CC(C3)CC(C5)C4
CACTVS 3.385	COc1ccc(cc1)[C]2(N=C(N)N(C)C2=O)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 2.0.7	CN1C(=O)[C@](N=C1N)(c2ccc(cc2)OC)C34CC5CC(C3)CC(C5)C4

Name:

(5R)-2-amino-5-(4-methoxyphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-yl]-3,5-dihydro-4H-imidazol-4-one

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).