SEQ2FUN

BioLiP

PDB CCD ID: A1BZF
Number of entries in BioLiP: 2
Chemical formula: C30 H37 N3 O4 S
InChI: InChI=1S/C30H37N3O4S/c1-4-29(25-11-8-12-26(21-25)31-38(34,35)32-27-17-19-36-22-27)30(23-9-6-5-7-10-23)24-13-15-28(16-14-24)37-20-18-33(2)3/h5-16,21,27,31-32H,4,17-20,22H2,1-3H3/b30-29-/t27-/m1/s1
InChIKey: TVWCPOPAZKQRCN-HDHBGBBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3cccc(c3)NS(=O)(=O)N[C@@H]4CCOC4
CACTVS 3.385CC\C(c1cccc(N[S](=O)(=O)N[C@@H]2CCOC2)c1)=C(/c3ccccc3)c4ccc(OCCN(C)C)cc4
OpenEye OEToolkits 3.1.0.0CCC(=C(c1ccccc1)c2ccc(cc2)OCCN(C)C)c3cccc(c3)NS(=O)(=O)NC4CCOC4
CACTVS 3.385CCC(c1cccc(N[S](=O)(=O)N[CH]2CCOC2)c1)=C(c3ccccc3)c4ccc(OCCN(C)C)cc4
ACDLabs 14.52O=S(=O)(NC1CCOC1)Nc1cc(ccc1)C(/CC)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1
Name:N-{3-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-1-phenylbut-1-en-2-yl]phenyl}-N'-[(3R)-oxolan-3-yl]sulfuric diamide
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).