SEQ2FUN

BioLiP

PDB CCD ID: A1B80
Number of entries in BioLiP: 1
Chemical formula: C25 H24 Cl N5 O3 S
InChI: InChI=1S/C25H24ClN5O3S/c1-15-2-6-20(7-3-15)35(33,34)14-28-25(32)24(21-9-18(26)10-23-22(21)13-29-31-23)30-19-5-4-16-11-27-12-17(16)8-19/h2-10,13,24,27,30H,11-12,14H2,1H3,(H,28,32)(H,29,31)/t24-/m1/s1
InChIKey: LXTWVGVAFKRLDJ-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1)S(=O)(=O)CNC(=O)C(c2cc(cc3c2cn[nH]3)Cl)Nc4ccc5c(c4)CNC5
CACTVS 3.385Cc1ccc(cc1)[S](=O)(=O)CNC(=O)[C@H](Nc2ccc3CNCc3c2)c4cc(Cl)cc5[nH]ncc45
ACDLabs 14.52Cc1ccc(cc1)S(=O)(=O)CNC(=O)C(Nc1cc2CNCc2cc1)c1cc(Cl)cc2[NH]ncc12
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1)S(=O)(=O)CNC(=O)[C@@H](c2cc(cc3c2cn[nH]3)Cl)Nc4ccc5c(c4)CNC5
CACTVS 3.385Cc1ccc(cc1)[S](=O)(=O)CNC(=O)[CH](Nc2ccc3CNCc3c2)c4cc(Cl)cc5[nH]ncc45
Name:(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-[(4-methylbenzene-1-sulfonyl)methyl]acetamide
ChEMBL: CHEMBL5598623
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).