BioLiP

PDB

BioLiP

PDB CCD ID:

MBY

Number of entries in BioLiP:

Chemical formula:

C12 H15 N3 O4 S

InChI:

InChI=1S/C12H15N3O4S/c16-3-7-10(18)8(17)2-15(7)1-6-4-20-11-9(6)13-5-14-12(11)19/h4-5,7-8,10,16-18H,1-3H2,(H,13,14,19)/t7-,8+,10-/m1/s1

InChIKey:

UZJHCHSHAYEOTK-KHQFGBGNSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2csc3c(O)ncnc23
OpenEye OEToolkits 1.7.6	c1c(c2c(s1)c(ncn2)O)CN3CC(C(C3CO)O)O
CACTVS 3.370	OC[CH]1[CH](O)[CH](O)CN1Cc2csc3c(O)ncnc23
OpenEye OEToolkits 1.7.6	c1c(c2c(s1)c(ncn2)O)CN3C[C@@H]([C@@H]([C@H]3CO)O)O
ACDLabs 12.01	n1c(O)c2scc(c2nc1)CN3C(CO)C(O)C(O)C3

Name:

(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-hydroxythieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-3,4-diol

ChEMBL:

CHEMBL1256031

ZINC:

ZINC000064539570

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).