SEQ2FUN

BioLiP

PDB CCD ID: A1B9B
Number of entries in BioLiP: 1
Chemical formula: C20 H22 Cl N5 O
InChI: InChI=1S/C20H22ClN5O/c1-2-5-23-20(27)19(16-7-14(21)8-18-17(16)11-24-26-18)25-15-4-3-12-9-22-10-13(12)6-15/h3-4,6-8,11,19,22,25H,2,5,9-10H2,1H3,(H,23,27)(H,24,26)/t19-/m1/s1
InChIKey: SXCDIRRWDDNQMG-LJQANCHMSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52CCCNC(=O)C(Nc1cc2CNCc2cc1)c1cc(Cl)cc2[NH]ncc12
OpenEye OEToolkits 3.1.0.0CCCNC(=O)[C@@H](c1cc(cc2c1cn[nH]2)Cl)Nc3ccc4c(c3)CNC4
CACTVS 3.385CCCNC(=O)[C@H](Nc1ccc2CNCc2c1)c3cc(Cl)cc4[nH]ncc34
CACTVS 3.385CCCNC(=O)[CH](Nc1ccc2CNCc2c1)c3cc(Cl)cc4[nH]ncc34
OpenEye OEToolkits 3.1.0.0CCCNC(=O)C(c1cc(cc2c1cn[nH]2)Cl)Nc3ccc4c(c3)CNC4
Name:(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-propylacetamide
ChEMBL: CHEMBL5606056
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).