SEQ2FUN

BioLiP

PDB CCD ID: E4D
Number of entries in BioLiP: 1
Chemical formula: C27 H29 N O4 S
InChI: InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
InChIKey: TWZNCTCQAGRUGQ-RRPNLBNLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2C(Oc3ccc(cc3S2)O)c4ccc(cc4)OCCN5CCCCC5)O
CACTVS 3.341Oc1ccc(cc1)[CH]2Sc3cc(O)ccc3O[CH]2c4ccc(OCCN5CCCCC5)cc4
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H]2[C@@H](Oc3ccc(cc3S2)O)c4ccc(cc4)OCCN5CCCCC5)O
CACTVS 3.341Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CCCCC5)cc4
ACDLabs 10.04O2c5c(SC(c1ccc(O)cc1)C2c4ccc(OCCN3CCCCC3)cc4)cc(O)cc5
Name:(2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHYDRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL;
COMPOUND 4-D
ChEMBL: CHEMBL304552
DrugBank: DB03742
ZINC: ZINC000003949855
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).