BioLiP

PDB

BioLiP

PDB CCD ID:

MMD

Number of entries in BioLiP:

Chemical formula:

C15 H19 N7 O3 S

InChI:

InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18)

InChIKey:

JEGHXKRHKHPBJD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CS(=O)(=O)N1CCc2c1nc(nc2c3cnc(nc3)N)N4CCOCC4
ACDLabs 12.01	O=S(=O)(N3c2nc(nc(c1cnc(nc1)N)c2CC3)N4CCOCC4)C
CACTVS 3.370	C[S](=O)(=O)N1CCc2c1nc(nc2c3cnc(N)nc3)N4CCOCC4

Name:

5-(7-Methanesulfonyl-2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine

ChEMBL:

CHEMBL1684984

DrugBank:

DB13051

ZINC:

ZINC000066074200

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).