SEQ2FUN

BioLiP

PDB CCD ID: A1H6J
Number of entries in BioLiP: 2
Chemical formula: C28 H30 Cl N3 O4 S2
InChI: InChI=1S/C28H30ClN3O4S2/c1-36-28(33)19-32(38(34,35)23-11-13-26-27(17-23)37-20-31-26)15-7-3-6-14-30-18-21-10-12-24(25(29)16-21)22-8-4-2-5-9-22/h2,4-5,8-13,16-17,20,30H,3,6-7,14-15,18-19H2,1H3
InChIKey: HLMKERMBMTYMMV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)CN(CCCCCNCc1ccc(c(c1)Cl)c2ccccc2)S(=O)(=O)c3ccc4c(c3)scn4
CACTVS 3.385COC(=O)CN(CCCCCNCc1ccc(c(Cl)c1)c2ccccc2)[S](=O)(=O)c3ccc4ncsc4c3
Name:methyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate;
Antibiotic 1233A, Bound Form
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).