SEQ2FUN

BioLiP

PDB CCD ID: A1H6E
Number of entries in BioLiP: 2
Chemical formula: C28 H27 Cl2 N3 O2 S2
InChI: InChI=1S/C28H27Cl2N3O2S2/c29-24-14-19(6-8-23(24)20-4-2-1-3-5-20)18-31-21-16-28(17-21)10-12-33(13-11-28)37(34,35)22-7-9-25-26(15-22)36-27(30)32-25/h1-9,14-15,21,31H,10-13,16-18H2
InChIKey: VURJSCMKSUQVTA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2Cl)CNC3CC4(C3)CCN(CC4)S(=O)(=O)c5ccc6c(c5)sc(n6)Cl
Name:7-[(2-chloranyl-1,3-benzothiazol-6-yl)sulfonyl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-azaspiro[3.5]nonan-2-amine;
GW2331
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).