SEQ2FUN

BioLiP

PDB CCD ID: A1IWH
Number of entries in BioLiP: 1
Chemical formula: C25 H26 Cl N3 O4 S
InChI: InChI=1S/C25H26ClN3O4S/c26-17-23(30)29(16-15-19-11-13-22(14-12-19)34(27,32)33)24(21-9-5-2-6-10-21)25(31)28-18-20-7-3-1-4-8-20/h1-14,24H,15-18H2,(H,28,31)(H2,27,32,33)/t24-/m1/s1
InChIKey: XYHZRIQHKQXNLJ-XMMPIXPASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1ccc(CCN([CH](C(=O)NCc2ccccc2)c3ccccc3)C(=O)CCl)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)[C@@H](c2ccccc2)N(CCc3ccc(cc3)S(=O)(=O)N)C(=O)CCl
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)C(c2ccccc2)N(CCc3ccc(cc3)S(=O)(=O)N)C(=O)CCl
CACTVS 3.385N[S](=O)(=O)c1ccc(CCN([C@@H](C(=O)NCc2ccccc2)c3ccccc3)C(=O)CCl)cc1
Name:(2~{R})-2-[2-chloranylethanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-phenyl-~{N}-(phenylmethyl)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).