BioLiP

PDB

BioLiP

PDB CCD ID:

X9L

Number of entries in BioLiP:

Chemical formula:

C19 H23 Br N6 O3 S

InChI:

InChI=1S/C19H23BrN6O3S/c20-12-3-1-2-11(6-12)7-22-4-5-30-8-13-15(27)16(28)19(29-13)26-10-25-14-17(21)23-9-24-18(14)26/h1-3,6,9-10,13,15-16,19,22,27-28H,4-5,7-8H2,(H2,21,23,24)/t13-,15-,16-,19-/m1/s1

InChIKey:

JGFTVBMOETWOQF-NVQRDWNXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCNCc4cccc(Br)c4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Br)CNCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Br)CNCCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCNCc4cccc(Br)c4)[CH](O)[CH]3O
ACDLabs 12.01	Brc1cccc(c1)CNCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O

Name:

5'-S-(2-{[(3-bromophenyl)methyl]amino}ethyl)-5'-thioadenosine

ChEMBL:

CHEMBL5613649

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).