SEQ2FUN

BioLiP

PDB CCD ID: A1BWY
Number of entries in BioLiP: 4
Chemical formula: C29 H31 F3 N8 O2
InChI: InChI=1S/C29H31F3N8O2/c1-29(2,42)26(30)15-35-27(41)22-14-34-24(25-8-7-21-9-17(11-33)12-37-40(21)25)10-23(22)38-20-5-3-18(4-6-20)19-13-36-39(16-19)28(31)32/h7-10,12-14,16,18,20,26,28,42H,3-6,15H2,1-2H3,(H,34,38)(H,35,41)/t18-,20+,26-/m0/s1
InChIKey: QLDHSUUJTRPWLP-UDJSKEQPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)([C@@H](CNC(=O)c1cnc(cc1NC2CCC(CC2)c3cnn(c3)C(F)F)c4ccc5n4ncc(c5)C#N)F)O
CACTVS 3.385CC(C)(O)[CH](F)CNC(=O)c1cnc(cc1N[CH]2CC[CH](CC2)c3cnn(c3)C(F)F)c4ccc5cc(cnn45)C#N
OpenEye OEToolkits 3.1.0.0CC(C)(C(CNC(=O)c1cnc(cc1NC2CCC(CC2)c3cnn(c3)C(F)F)c4ccc5n4ncc(c5)C#N)F)O
CACTVS 3.385CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1N[C@@H]2CC[C@H](CC2)c3cnn(c3)C(F)F)c4ccc5cc(cnn45)C#N
ACDLabs 14.52FC(F)n1cc(cn1)C1CCC(Nc2cc(ncc2C(=O)NCC(F)C(C)(C)O)c2ccc3cc(C#N)cnn32)CC1
Name:(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-({(1s,4S)-4-[1-(difluoromethyl)-1H-pyrazol-4-yl]cyclohexyl}amino)-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
ChEMBL: CHEMBL5895431
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).