BioLiP

PDB

BioLiP

PDB CCD ID:

MCF

Number of entries in BioLiP:

Chemical formula:

C12 H18 N4 O4 S

InChI:

InChI=1S/C12H18N4O4S/c1-21-3-7-9(18)10(19)12(20-7)16-5-15-8-6(17)2-13-4-14-11(8)16/h4-7,9-10,12,17-19H,2-3H2,1H3,(H,13,14)/t6-,7-,9-,10-,12-/m1/s1

InChIKey:

QLPPCUVJNCMYFD-SANHVUMCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CSCC1C(C(C(O1)n2cnc3c2N=CNCC3O)O)O
OpenEye OEToolkits 1.5.0	CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2N=CNC[C@H]3O)O)O
CACTVS 3.341	CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3[CH](O)CNC=Nc23
CACTVS 3.341	CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23
ACDLabs 10.04	n2c1c(N=CNCC1O)n(c2)C3OC(C(O)C3O)CSC

Name:

(8R)-3-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol

ChEMBL:

CHEMBL1234234

ZINC:

ZINC000043171427

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).