BioLiP

PDB

BioLiP

PDB CCD ID:

D47

Number of entries in BioLiP:

Chemical formula:

C26 H19 Cl F N3 O2 S2

InChI:

InChI=1S/C26H19ClFN3O2S2/c27-19-4-1-2-5-21(19)35-24-20(32)14-26(31-25(24)33,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,24H,14H2,(H,29,30)(H,31,33)/t24-,26-/m0/s1

InChIKey:

QQAHTOHBFSHZCZ-AHWVRZQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)SC2C(=O)CC(NC2=O)(c3ccsc3)c4cccc(n4)Nc5ccc(cc5)F)Cl
ACDLabs 12.01	c1(c(cccc1)SC2C(NC(CC2=O)(c3nc(ccc3)Nc4ccc(cc4)F)c5cscc5)=O)Cl
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)S[C@H]2C(=O)C[C@](NC2=O)(c3ccsc3)c4cccc(n4)Nc5ccc(cc5)F)Cl
CACTVS 3.385	Fc1ccc(Nc2cccc(n2)[C@]3(CC(=O)[C@H](Sc4ccccc4Cl)C(=O)N3)c5cscc5)cc1
CACTVS 3.385	Fc1ccc(Nc2cccc(n2)[C]3(CC(=O)[CH](Sc4ccccc4Cl)C(=O)N3)c5cscc5)cc1

Name:

(3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione

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).