BioLiP

PDB

BioLiP

PDB CCD ID:

VR2

Number of entries in BioLiP:

Chemical formula:

C20 H24 I N3 O2

InChI:

InChI=1S/C20H24IN3O2/c1-16(9-15-26-19-4-2-17(21)3-5-19)8-12-23-13-14-24(20(23)25)18-6-10-22-11-7-18/h2-7,10-11,16H,8-9,12-15H2,1H3/t16-/m0/s1

InChIKey:

SVYVYARVADIYRJ-INIZCTEOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Ic3ccc(OCCC(CCN2C(=O)N(c1ccncc1)CC2)C)cc3
CACTVS 3.385	C[CH](CCOc1ccc(I)cc1)CCN2CCN(C2=O)c3ccncc3
CACTVS 3.385	C[C@H](CCOc1ccc(I)cc1)CCN2CCN(C2=O)c3ccncc3
OpenEye OEToolkits 1.9.2	C[C@@H](CCN1CCN(C1=O)c2ccncc2)CCOc3ccc(cc3)I
OpenEye OEToolkits 1.9.2	CC(CCN1CCN(C1=O)c2ccncc2)CCOc3ccc(cc3)I

Name:

1-[(3S)-5-(4-iodanylphenoxy)-3-methyl-pentyl]-3-pyridin-4-yl-imidazolidin-2-one

ZINC:

ZINC000098209537

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).