SEQ2FUN

BioLiP

PDB CCD ID: ERC
Number of entries in BioLiP: 1
Chemical formula: C23 H28 N2 O5 S
InChI: InChI=1S/C23H28N2O5S/c1-29-21-13-15(3-7-20(21)30-11-2-12-31)9-10-24-14-19(27)16-4-6-18(26)23-17(16)5-8-22(28)25-23/h3-8,13,19,24,26-27,31H,2,9-12,14H2,1H3,(H,25,28)/t19-/m0/s1
InChIKey: WAQRESHSGHIXBV-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1cc(CCNC[C@H](O)c2ccc(O)c3NC(=O)C=Cc23)ccc1OCCCS
OpenEye OEToolkits 1.7.0COc1cc(ccc1OCCCS)CCNC[C@@H](c2ccc(c3c2C=CC(=O)N3)O)O
CACTVS 3.370COc1cc(CCNC[CH](O)c2ccc(O)c3NC(=O)C=Cc23)ccc1OCCCS
OpenEye OEToolkits 1.7.0COc1cc(ccc1OCCCS)CCNCC(c2ccc(c3c2C=CC(=O)N3)O)O
ACDLabs 12.01O=C3C=Cc1c(c(O)ccc1C(O)CNCCc2ccc(OCCCS)c(OC)c2)N3
Name:8-hydroxy-5-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1H)-one
ZINC: ZINC000058660657
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).