BioLiP

PDB

BioLiP

PDB CCD ID:

JV0

Number of entries in BioLiP:

Chemical formula:

C25 H30 N2 S2

InChI:

InChI=1S/C25H30N2S2/c1-4-20-5-9-23(10-6-20)27-19(2)22(18-26-13-15-29-16-14-26)17-25(27)21-7-11-24(28-3)12-8-21/h5-12,17H,4,13-16,18H2,1-3H3

InChIKey:

NFXQXSBKNGTIEG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1ccc(cc1)n2c(C)c(CN3CCSCC3)cc2c4ccc(SC)cc4
ACDLabs 12.01	S(c1ccc(cc1)c3cc(c(n3c2ccc(cc2)CC)C)CN4CCSCC4)C
OpenEye OEToolkits 1.9.2	CCc1ccc(cc1)n2c(c(cc2c3ccc(cc3)SC)CN4CCSCC4)C

Name:

4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]thiomorpholine

ChEMBL:

CHEMBL1277380

ZINC:

ZINC000064437103

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).