BioLiP

PDB

BioLiP

PDB CCD ID:

LIA

Number of entries in BioLiP:

Chemical formula:

C18 H21 F2 N5 O4 S

InChI:

InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)

InChIKey:

JRNJNYBQQYBCLE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1ccc(c(c1C(=O)c2cnc(nc2N)NC3CCN(CC3)S(=O)(=O)C)F)F
CACTVS 3.341	COc1ccc(F)c(F)c1C(=O)c2cnc(NC3CCN(CC3)[S](C)(=O)=O)nc2N
ACDLabs 10.04	O=S(=O)(N3CCC(Nc2nc(N)c(C(=O)c1c(F)c(F)ccc1OC)cn2)CC3)C

Name:

(4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYRIMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE

ChEMBL:

CHEMBL384304

DrugBank:

DB08094

ZINC:

ZINC000013983251

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).