SEQ2FUN

BioLiP

PDB CCD ID: A1IL0
Number of entries in BioLiP: 1
Chemical formula: C27 H29 Cl N4 O3
InChI: InChI=1S/C27H29ClN4O3/c1-29-26(34)24(14-18-9-11-20(28)12-10-18)31(2)25(33)15-21-7-5-13-32(21)27(35)23-17-30-16-19-6-3-4-8-22(19)23/h3-4,6,8-12,16-17,21,24H,5,7,13-15H2,1-2H3,(H,29,34)/t21-,24-/m1/s1
InChIKey: UIMIIFFPUAFUFK-ZJSXRUAMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)C[C@H]2CCCN2C(=O)c3cncc4ccccc34
OpenEye OEToolkits 2.0.7CNC(=O)C(Cc1ccc(cc1)Cl)N(C)C(=O)CC2CCCN2C(=O)c3cncc4c3cccc4
OpenEye OEToolkits 2.0.7CNC(=O)[C@@H](Cc1ccc(cc1)Cl)N(C)C(=O)C[C@H]2CCCN2C(=O)c3cncc4c3cccc4
CACTVS 3.385CNC(=O)[CH](Cc1ccc(Cl)cc1)N(C)C(=O)C[CH]2CCCN2C(=O)c3cncc4ccccc34
Name:(2~{R})-3-(4-chlorophenyl)-2-[2-[(2~{R})-1-isoquinolin-4-ylcarbonylpyrrolidin-2-yl]ethanoyl-methyl-amino]-~{N}-methyl-propanamide
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).