BioLiP

PDB

BioLiP

PDB CCD ID:

593

Number of entries in BioLiP:

Chemical formula:

C20 H25 N3 O

InChI:

InChI=1S/C20H25N3O/c1-23-17(24)20(22-18(23)21,16-5-3-2-4-6-16)19-10-13-7-14(11-19)9-15(8-13)12-19/h2-6,13-15H,7-12H2,1H3,(H2,21,22)/t13-,14+,15-,19-,20-/m0/s1

InChIKey:

BEDDENNXVBITIQ-WYIOCLOVSA-N

SMILES:

Software	SMILES
ACDLabs 11.02	O=C1N(C(=NC1(c2ccccc2)C53CC4CC(CC(C3)C4)C5)N)C
CACTVS 3.352	CN1C(=N[C](C1=O)(c2ccccc2)[C]34CC5[CH2][CH](C[CH]([CH2]5)C3)C4)N
OpenEye OEToolkits 1.7.0	CN1C(=O)C(N=C1N)(c2ccccc2)C34CC5CC(C3)CC(C5)C4
OpenEye OEToolkits 1.7.0	CN1C(=O)[C@@](N=C1N)(c2ccccc2)C34CC5CC(C3)CC(C5)C4
CACTVS 3.352	CN1C(=N[C@](C1=O)(c2ccccc2)[C]34CC5[CH2][CH](C[CH]([CH2]5)C3)C4)N

Name:

(5S)-2-amino-3-methyl-5-phenyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-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).