BioLiP

PDB

BioLiP

PDB CCD ID:

A1AZC

Number of entries in BioLiP:

Chemical formula:

C19 H22 F N5 O3 S

InChI:

InChI=1S/C19H22FN5O3S/c1-10-8-25(9-11(2)28-10)19-16-15(22-12(3)23-19)17(18(21)24-16)29(26,27)14-7-5-4-6-13(14)20/h4-7,10-11,24H,8-9,21H2,1-3H3/t10-,11+

InChIKey:

FFKYPPBXLPNOOV-PHIMTYICSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nc2c(c(n1)N3CC(OC(C3)C)C)[nH]c(c2S(=O)(=O)c4ccccc4F)N
OpenEye OEToolkits 2.0.7	Cc1nc2c(c(n1)N3C[C@H](O[C@H](C3)C)C)[nH]c(c2S(=O)(=O)c4ccccc4F)N
CACTVS 3.385	C[CH]1CN(C[CH](C)O1)c2nc(C)nc3c2[nH]c(N)c3[S](=O)(=O)c4ccccc4F
CACTVS 3.385	C[C@@H]1CN(C[C@H](C)O1)c2nc(C)nc3c2[nH]c(N)c3[S](=O)(=O)c4ccccc4F
ACDLabs 12.01	CC1CN(CC(C)O1)c1nc(C)nc2c1[NH]c(N)c2S(=O)(=O)c1ccccc1F

Name:

4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-(2-fluorobenzene-1-sulfonyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine

ChEMBL:

CHEMBL5965059

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).