BioLiP

PDB

BioLiP

PDB CCD ID:

19Y

Number of entries in BioLiP:

Chemical formula:

C15 H14 N4 O2 S

InChI:

InChI=1S/C15H14N4O2S/c1-3-11-10(8-20)12-13(17-11)18-15(19-14(12)21-2)22-9-5-4-6-16-7-9/h4-8H,3H2,1-2H3,(H,17,18,19)

InChIKey:

LEMXQPJEGCAOFY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=Cc3c1c(nc(nc1OC)Sc2cccnc2)nc3CC
OpenEye OEToolkits 1.7.6	CCc1c(c2c([nH]1)nc(nc2OC)Sc3cccnc3)C=O
CACTVS 3.370	CCc1[nH]c2nc(Sc3cccnc3)nc(OC)c2c1C=O

Name:

6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

ChEMBL:

CHEMBL2331853

ZINC:

ZINC000095588400

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).