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BioLiP

PDB CCD ID: 35V
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(ccc1OCCS)CCNC[C@@H](c2ccc(c(c2)O)O)O
ACDLabs 12.01O(c1ccc(cc1OC)CCNCC(O)c2ccc(O)c(O)c2)CCS
OpenEye OEToolkits 1.7.6COc1cc(ccc1OCCS)CCNCC(c2ccc(c(c2)O)O)O
CACTVS 3.385COc1cc(CCNC[CH](O)c2ccc(O)c(O)c2)ccc1OCCS
CACTVS 3.385COc1cc(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, Peter L 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).

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