SEQ2FUN

BioLiP

PDB CCD ID: A1BWZ
Number of entries in BioLiP: 4
Chemical formula: C22 H22 F N7 O2
InChI: InChI=1S/C22H22FN7O2/c1-13(8-24)29-17-7-18(19-5-4-15-6-14(9-25)10-28-30(15)19)26-11-16(17)21(31)27-12-20(23)22(2,3)32/h4-7,10-11,13,20,32H,12H2,1-3H3,(H,26,29)(H,27,31)
InChIKey: HORBHQPSWJRDSV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](Nc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)c2ccc3cc(cnn23)C#N)C#N
ACDLabs 14.52CC(C)(O)C(F)CNC(=O)c1cnc(cc1NC(C)C#N)c1ccc2cc(cnn12)C#N
OpenEye OEToolkits 3.1.0.0CC(C#N)Nc1cc(ncc1C(=O)NCC(C(C)(C)O)F)c2ccc3n2ncc(c3)C#N
OpenEye OEToolkits 3.1.0.0C[C@H](C#N)Nc1cc(ncc1C(=O)NC[C@H](C(C)(C)O)F)c2ccc3n2ncc(c3)C#N
CACTVS 3.385C[CH](Nc1cc(ncc1C(=O)NC[CH](F)C(C)(C)O)c2ccc3cc(cnn23)C#N)C#N
Name:(6P)-4-{[(1S)-1-cyanoethyl]amino}-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
ChEMBL: CHEMBL5095097
DrugBank: DB18917
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).