BioLiP

PDB

BioLiP

PDB CCD ID:

XWY

Number of entries in BioLiP:

Chemical formula:

C23 H26 N4 O2 S

InChI:

InChI=1S/C23H26N4O2S/c1-16-15-29-13-12-27(16)21-14-20(23(10-11-23)30(2,24)28)25-22(26-21)19-9-5-7-17-6-3-4-8-18(17)19/h3-9,14,16,24H,10-13,15H2,1-2H3/t16-,30-/m1/s1

InChIKey:

GOXNOBRASUTVOC-XHDOVSQSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1COCCN1c2cc(nc(n2)c3cccc4c3cccc4)C5(CC5)S(=N)(=O)C
CACTVS 3.385	C[CH]1COCCN1c2cc(nc(n2)c3cccc4ccccc34)C5(CC5)[S](C)(=N)=O
CACTVS 3.385	C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4ccccc34)C5(CC5)[S@](C)(=N)=O
ACDLabs 12.01	C5(N(c4cc(C1(CC1)S(C)(=N)=O)nc(c3cccc2c3cccc2)n4)CCOC5)C
OpenEye OEToolkits 2.0.7	C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4c3cccc4)C5(CC5)[S@](=N)(=O)C

Name:

(3R)-3-methyl-4-{6-[1-(S-methylsulfonimidoyl)cyclopropyl]-2-(naphthalen-1-yl)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).