BioLiP

PDB

BioLiP

PDB CCD ID:

EIO

Number of entries in BioLiP:

Chemical formula:

C13 H20 N5 O2 S2

InChI:

InChI=1S/C13H20N5O2S2/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/h7,9,14-15H,3-6,8H2,1-2H3/q+1/t9-/m1/s1

InChIKey:

IBTBNJWCWMILQN-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1COCCN1c2cc(nc(n2)SC)C3(CC3)[S+](=N)(=N)=O
ACDLabs 12.01	NS(N)(O)C1(CC1)c1cc(nc(SC)n1)N1CCOCC1C
CACTVS 3.385	CSc1nc(cc(n1)C2(CC2)[S+](=N)(=N)=O)N3CCOC[CH]3C
OpenEye OEToolkits 2.0.7	C[C@@H]1COCCN1c2cc(nc(n2)SC)C3(CC3)[S+](=N)(=N)=O
CACTVS 3.385	CSc1nc(cc(n1)C2(CC2)[S+](=N)(=N)=O)N3CCOC[C@H]3C

Name:

(3R)-4-[6-{1-[diamino(hydroxy)-lambda~4~-sulfanyl]cyclopropyl}-2-(methylsulfanyl)pyrimidin-4-yl]-3-methylmorpholine

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).