BioLiP

PDB

BioLiP

PDB CCD ID:

YM2

Number of entries in BioLiP:

Chemical formula:

C23 H30 N4 O3

InChI:

InChI=1S/C23H30N4O3/c1-3-30-25-18-20-4-6-22(7-5-20)29-17-11-19(2)10-14-26-15-16-27(23(26)28)21-8-12-24-13-9-21/h4-9,12-13,18-19H,3,10-11,14-17H2,1-2H3/b25-18+/t19-/m0/s1

InChIKey:

IRYPPICIQPYQGY-YSRPOPIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCON=Cc1ccc(cc1)OCCC(C)CCN2CCN(C2=O)c3ccncc3
OpenEye OEToolkits 1.9.2	CCO/N=C/c1ccc(cc1)OCC[C@@H](C)CCN2CCN(C2=O)c3ccncc3
CACTVS 3.385	CCO\N=C\c1ccc(OCC[C@@H](C)CCN2CCN(C2=O)c3ccncc3)cc1
CACTVS 3.385	CCON=Cc1ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccncc3)cc1
ACDLabs 12.01	O=C2N(c1ccncc1)CCN2CCC(CCOc3ccc(\C=N\OCC)cc3)C

Name:

1-[(3S)-5-[4-[(E)-ETHOXYIMINOMETHYL]PHENOXY]-3-METHYL-PENTYL]-3-PYRIDIN-4-YL-IMIDAZOLIDIN-2-ONE

ZINC:

ZINC000035968648

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).