BioLiP

PDB

BioLiP

PDB CCD ID:

GN2

Number of entries in BioLiP:

Chemical formula:

C25 H23 Cl N2 O3 S2

InChI:

InChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,29H,10-13,15H2,(H,27,30)/t25-/m0/s1

InChIKey:

SUFXXEIVBZJOAP-VWLOTQADSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4ccc(cc4)N5CCOCC5
OpenEye OEToolkits 2.0.5	c1ccc(c(c1)SC2=C(CC(NC2=O)(c3ccc(cc3)N4CCOCC4)c5ccsc5)O)Cl
OpenEye OEToolkits 2.0.5	c1ccc(c(c1)SC2=C(C[C@](NC2=O)(c3ccc(cc3)N4CCOCC4)c5ccsc5)O)Cl
CACTVS 3.385	OC1=C(Sc2ccccc2Cl)C(=O)N[C@](C1)(c3cscc3)c4ccc(cc4)N5CCOCC5

Name:

(2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one

ChEMBL:

CHEMBL4589484

ZINC:

ZINC000584905560

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).