BioLiP

PDB

BioLiP

PDB CCD ID:

42W

Number of entries in BioLiP:

Chemical formula:

C17 H15 N3 O2 S

InChI:

InChI=1S/C17H15N3O2S/c1-19-16(22)14(18-17(19)23)9-13-7-8-15(21)20(11-13)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,18,23)/b14-9+

InChIKey:

ORESZEYKAHLKRD-NTEUORMPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=S)N/C(=C/C2=CN(Cc3ccccc3)C(=O)C=C2)C1=O
OpenEye OEToolkits 2.0.4	CN1C(=O)C(=CC2=CN(C(=O)C=C2)Cc3ccccc3)NC1=S
ACDLabs 12.01	C=2C(N(Cc1ccccc1)C=C(C=2)\C=C3\NC(N(C)C3=O)=S)=O
CACTVS 3.385	CN1C(=S)NC(=CC2=CN(Cc3ccccc3)C(=O)C=C2)C1=O

Name:

(E)-1-benzyl-5-((1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)pyridin-2(1H)-one;
1-benzyl-5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one

ChEMBL:

CHEMBL3605388

ZINC:

ZINC000474609270

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).