BioLiP

PDB

BioLiP

PDB CCD ID:

VK1

Number of entries in BioLiP:

Chemical formula:

C13 H21 N5 O2 S2

InChI:

InChI=1S/C13H21N5O2S2/c1-9-8-20-6-5-18(9)11-7-10(16-12(17-11)21-2)13(3-4-13)22(14,15)19/h7,9H,3-6,8H2,1-2H3,(H3,14,15,19)/t9-/m1/s1

InChIKey:

XGFQEZBAAOLAMH-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1nc(cc(n1)C2(CC2)[S](N)(=N)=O)N3CCOC[CH]3C
CACTVS 3.385	CSc1nc(cc(n1)C2(CC2)[S@](N)(=N)=O)N3CCOC[C@H]3C
OpenEye OEToolkits 2.0.7	CC1COCCN1c2cc(nc(n2)SC)C3(CC3)S(=N)(=O)N
ACDLabs 12.01	C1(N(CCOC1)c3cc(C2(CC2)S(N)(=N)=O)nc(n3)SC)C
OpenEye OEToolkits 2.0.7	C[C@@H]1COCCN1c2cc(nc(n2)SC)C3(CC3)S(=N)(=O)N

Name:

1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(methylsulfanyl)pyrimidin-4-yl}cyclopropane-1-sulfonimidoamide

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).