BioLiP

PDB

BioLiP

PDB CCD ID:

C74

Number of entries in BioLiP:

Chemical formula:

C16 H15 N4 O4 S

InChI:

InChI=1S/C16H15N4O4S/c21-25(22)24-12-3-1-2-11(8-12)13-9-17-15-14(13)16(19-10-18-15)20-4-6-23-7-5-20/h1-3,8-10H,4-7H2,(H,17,18,19)/q+1

InChIKey:

WLTPUCQGHKJLHH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)O[S+](=O)=O)c2c[nH]c3c2c(ncn3)N4CCOCC4
CACTVS 3.385	O=[S+](=O)Oc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23

Name:

4-[5-[3-[bis(oxidanylidene)-$l^5-sulfanyl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine

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).