BioLiP

PDB

BioLiP

PDB CCD ID:

35V

Number of entries in BioLiP:

Chemical formula:

C19 H25 N O5 S

InChI:

InChI=1S/C19H25NO5S/c1-24-19-10-13(2-5-18(19)25-8-9-26)6-7-20-12-17(23)14-3-4-15(21)16(22)11-14/h2-5,10-11,17,20-23,26H,6-9,12H2,1H3/t17-/m0/s1

InChIKey:

ABMSPPLJHILUDP-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1cc(ccc1OCCS)CCNC[C@@H](c2ccc(c(c2)O)O)O
ACDLabs 12.01	O(c1ccc(cc1OC)CCNCC(O)c2ccc(O)c(O)c2)CCS
OpenEye OEToolkits 1.7.6	COc1cc(ccc1OCCS)CCNCC(c2ccc(c(c2)O)O)O
CACTVS 3.385	COc1cc(CCNC[CH](O)c2ccc(O)c(O)c2)ccc1OCCS
CACTVS 3.385	COc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)ccc1OCCS

Name:

4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol

ZINC:

ZINC000098208394

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).