SEQ2FUN

BioLiP

PDB CCD ID: A1IWX
Number of entries in BioLiP: 1
Chemical formula: C23 H23 Cl2 N3 O5 S2
InChI: InChI=1S/C23H23Cl2N3O5S2/c1-33-19-9-6-16(13-18(19)25)28(21(29)14-24)22(20-3-2-12-34-20)23(30)27-11-10-15-4-7-17(8-5-15)35(26,31)32/h2-9,12-13,22H,10-11,14H2,1H3,(H,27,30)(H2,26,31,32)/t22-/m0/s1
InChIKey: WURXSSHPNMZXLJ-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1Cl)N(C(c2cccs2)C(=O)NCCc3ccc(cc3)S(=O)(=O)N)C(=O)CCl
CACTVS 3.385COc1ccc(cc1Cl)N([CH](C(=O)NCCc2ccc(cc2)[S](N)(=O)=O)c3sccc3)C(=O)CCl
CACTVS 3.385COc1ccc(cc1Cl)N([C@H](C(=O)NCCc2ccc(cc2)[S](N)(=O)=O)c3sccc3)C(=O)CCl
OpenEye OEToolkits 2.0.7COc1ccc(cc1Cl)N([C@@H](c2cccs2)C(=O)NCCc3ccc(cc3)S(=O)(=O)N)C(=O)CCl
Name:(2~{R})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-[2-(4-sulfamoylphenyl)ethyl]-2-thiophen-2-yl-ethanamide
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).