SEQ2FUN

BioLiP

PDB CCD ID: A1BW1
Number of entries in BioLiP: 4
Chemical formula: C26 H30 F N7 O4
InChI: InChI=1S/C26H30FN7O4/c1-26(2,37)23(27)14-30-24(35)19-13-29-21(22-5-4-18-8-16(10-28)12-32-34(18)22)9-20(19)33-17-6-15(7-17)11-31-25(36)38-3/h4-5,8-9,12-13,15,17,23,37H,6-7,11,14H2,1-3H3,(H,29,33)(H,30,35)(H,31,36)/t15-,17+,23-/m0/s1
InChIKey: KBLCGJFSDYGQEW-JCEJCQQGSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52CC(C)(O)C(F)CNC(=O)c1cnc(cc1NC1CC(CNC(=O)OC)C1)c1ccc2cc(cnn12)C#N
OpenEye OEToolkits 3.1.0.0CC(C)([C@@H](CNC(=O)c1cnc(cc1NC2CC(C2)CNC(=O)OC)c3ccc4n3ncc(c4)C#N)F)O
CACTVS 3.385COC(=O)NC[C@H]1C[C@@H](C1)Nc2cc(ncc2C(=O)NC[C@@H](F)C(C)(C)O)c3ccc4cc(cnn34)C#N
OpenEye OEToolkits 3.1.0.0CC(C)(C(CNC(=O)c1cnc(cc1NC2CC(C2)CNC(=O)OC)c3ccc4n3ncc(c4)C#N)F)O
CACTVS 3.385COC(=O)NC[CH]1C[CH](C1)Nc2cc(ncc2C(=O)NC[CH](F)C(C)(C)O)c3ccc4cc(cnn34)C#N
Name:methyl {[(1S,3s)-3-{[(2P)-2-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-5-{[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl}pyridin-4-yl]amino}cyclobutyl]methyl}carbamate
ChEMBL: CHEMBL5757633
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).