SEQ2FUN

BioLiP

PDB CCD ID: AIT
Number of entries in BioLiP: 1
Chemical formula: C27 H29 N O4 S
InChI: InChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26+,27-/m1/s1
InChIKey: UZOOIPXOYYJULJ-BLIZRMSTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c4ccc(O)cc4)N5CCCC5
CACTVS 3.341C[CH](COc1ccc(cc1)[CH]2Oc3ccc(O)cc3S[CH]2c4ccc(O)cc4)N5CCCC5
OpenEye OEToolkits 1.5.0CC(COc1ccc(cc1)C2C(Sc3cc(ccc3O2)O)c4ccc(cc4)O)N5CCCC5
OpenEye OEToolkits 1.5.0C[C@H](COc1ccc(cc1)[C@H]2[C@H](Sc3cc(ccc3O2)O)c4ccc(cc4)O)N5CCCC5
ACDLabs 10.04O2c5c(SC(c1ccc(O)cc1)C2c4ccc(OCC(N3CCCC3)C)cc4)cc(O)cc5
Name:(2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2R)-2-PYRROLIDIN-1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL;
COMPOUND 19
ChEMBL: CHEMBL180792
DrugBank: DB02615
ZINC: ZINC000012502349
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).