SEQ2FUN

BioLiP

PDB CCD ID: A1B9K
Number of entries in BioLiP: 1
Chemical formula: C21 H24 Cl N5 O
InChI: InChI=1S/C21H24ClN5O/c1-12(2)8-24-21(28)20(17-6-15(22)7-19-18(17)11-25-27-19)26-16-4-3-13-9-23-10-14(13)5-16/h3-7,11-12,20,23,26H,8-10H2,1-2H3,(H,24,28)(H,25,27)/t20-/m1/s1
InChIKey: ZYGZLVGHOHVLIF-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)CNC(=O)C(c1cc(cc2c1cn[nH]2)Cl)Nc3ccc4c(c3)CNC4
ACDLabs 14.52CC(C)CNC(=O)C(Nc1cc2CNCc2cc1)c1cc(Cl)cc2[NH]ncc12
CACTVS 3.385CC(C)CNC(=O)[C@H](Nc1ccc2CNCc2c1)c3cc(Cl)cc4[nH]ncc34
OpenEye OEToolkits 3.1.0.0CC(C)CNC(=O)[C@@H](c1cc(cc2c1cn[nH]2)Cl)Nc3ccc4c(c3)CNC4
CACTVS 3.385CC(C)CNC(=O)[CH](Nc1ccc2CNCc2c1)c3cc(Cl)cc4[nH]ncc34
Name:(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-(2-methylpropyl)acetamide
ChEMBL: CHEMBL5605739
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).