BioLiP

PDB

BioLiP

PDB CCD ID:

HT6

Number of entries in BioLiP:

Chemical formula:

C18 H29 N5 O S

InChI:

InChI=1S/C18H29N5OS/c1-2-3-4-5-6-25-11-14-9-23(10-15(14)24)8-13-7-20-17-16(13)21-12-22-18(17)19/h7,12,14-15,20,24H,2-6,8-11H2,1H3,(H2,19,21,22)/t14-,15+/m1/s1

InChIKey:

HXJWTLYUDABXFG-CABCVRRESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC1C(CSCCCCCC)CN(C1)Cc2cnc3c2ncnc3N
CACTVS 3.385	CCCCCCSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23
OpenEye OEToolkits 2.0.6	CCCCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N
OpenEye OEToolkits 2.0.6	CCCCCCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N
CACTVS 3.385	CCCCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23

Name:

(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(hexylsulfanyl)methyl]pyrrolidin-3-ol;
Hexylthio-DADMe-Immucillin-A

ChEMBL:

CHEMBL5288127

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).