SEQ2FUN

BioLiP

PDB CCD ID: A1BWX
Number of entries in BioLiP: 2
Chemical formula: C27 H31 F N6 O3
InChI: InChI=1S/C27H31FN6O3/c1-25(2,36)23(28)16-31-24(35)19-15-30-21(22-4-3-18-11-17(13-29)14-32-34(18)22)12-20(19)33-26-5-8-27(37,9-6-26)10-7-26/h3-4,11-12,14-15,23,36-37H,5-10,16H2,1-2H3,(H,30,33)(H,31,35)/t23-,26-,27+/m0/s1
InChIKey: CADZNHPGPXGCBJ-MSLLRLGPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(O)[CH](F)CNC(=O)c1cnc(cc1NC23CCC(O)(CC2)CC3)c4ccc5cc(cnn45)C#N
OpenEye OEToolkits 3.1.0.0CC(C)(C(CNC(=O)c1cnc(cc1NC23CCC(CC2)(CC3)O)c4ccc5n4ncc(c5)C#N)F)O
CACTVS 3.385CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1NC23CCC(O)(CC2)CC3)c4ccc5cc(cnn45)C#N
ACDLabs 14.52CC(C)(O)C(F)CNC(=O)c1cnc(cc1NC12CCC(O)(CC1)CC2)c1ccc2cc(cnn12)C#N
OpenEye OEToolkits 3.1.0.0CC(C)([C@@H](CNC(=O)c1cnc(cc1NC23CCC(CC2)(CC3)O)c4ccc5n4ncc(c5)C#N)F)O
Name:(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-hydroxybicyclo[2.2.2]octan-1-yl)amino]pyridine-3-carboxamide
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).