BioLiP

PDB

BioLiP

PDB CCD ID:

GMD

Number of entries in BioLiP:

Chemical formula:

C16 H25 N5 O2 S

InChI:

InChI=1S/C16H25N5O2S/c17-16-15-14(19-10-20-16)11(5-18-15)6-21-7-12(13(23)8-21)9-24-4-2-1-3-22/h5,10,12-13,18,22-23H,1-4,6-9H2,(H2,17,19,20)/t12-,13+/m1/s1

InChIKey:

LDGNPMXZDVLXIT-OLZOCXBDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2c(CN3C[CH](O)[CH](CSCCCCO)C3)c[nH]c12
OpenEye OEToolkits 2.0.6	c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@H](C3)O)CSCCCCO
CACTVS 3.385	Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCCCCO)C3)c[nH]c12
OpenEye OEToolkits 2.0.6	c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CSCCCCO
ACDLabs 12.01	C(O)CCCSCC1CN(CC1O)Cc2cnc3c2ncnc3N

Name:

(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-hydroxybutyl)sulfanyl]methyl}pyrrolidin-3-ol;
hydroxybutylthio-DADMe-Immucillin-A

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).