SEQ2FUN

BioLiP

PDB CCD ID: A1B8X
Number of entries in BioLiP: 1
Chemical formula: C23 H26 Cl N5 O2
InChI: InChI=1S/C23H26ClN5O2/c24-17-8-19(20-13-27-29-21(20)9-17)22(23(30)26-10-14-3-5-31-6-4-14)28-18-2-1-15-11-25-12-16(15)7-18/h1-2,7-9,13-14,22,25,28H,3-6,10-12H2,(H,26,30)(H,27,29)/t22-/m1/s1
InChIKey: OJYCZKWLVHSYSN-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cc2[nH]ncc2c(c1)[C@@H](Nc3ccc4CNCc4c3)C(=O)NCC5CCOCC5
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1N[C@H](c3cc(cc4c3cn[nH]4)Cl)C(=O)NCC5CCOCC5)CNC2
CACTVS 3.385Clc1cc2[nH]ncc2c(c1)[CH](Nc3ccc4CNCc4c3)C(=O)NCC5CCOCC5
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1NC(c3cc(cc4c3cn[nH]4)Cl)C(=O)NCC5CCOCC5)CNC2
ACDLabs 14.52Clc1cc(c2cn[NH]c2c1)C(Nc1cc2CNCc2cc1)C(=O)NCC1CCOCC1
Name:(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-[(oxan-4-yl)methyl]acetamide
ChEMBL: CHEMBL5598854
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).