BioLiP

PDB

BioLiP

PDB CCD ID:

M9N

Number of entries in BioLiP:

Chemical formula:

C9 H11 Cl N2 O2 S2

InChI:

InChI=1S/C9H11ClN2O2S2/c1-4-7(10)6-8(15-2-5(13)14)11-3-12-9(6)16-4/h8,11-12H,2-3H2,1H3,(H,13,14)/t8-/m0/s1

InChIKey:

YXTHLXJCVDULSY-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1sc2NCN[CH](SCC(O)=O)c2c1Cl
OpenEye OEToolkits 2.0.7	Cc1c(c2c(s1)NCN[C@H]2SCC(=O)O)Cl
CACTVS 3.385	Cc1sc2NCN[C@@H](SCC(O)=O)c2c1Cl
OpenEye OEToolkits 2.0.7	Cc1c(c2c(s1)NCNC2SCC(=O)O)Cl

Name:

2-[[(4~{S})-5-chloranyl-6-methyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-4-yl]sulfanyl]ethanoic acid

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).