SEQ2FUN

BioLiP

PDB CCD ID: A1C5K
Number of entries in BioLiP: 2
Chemical formula: C40 H39 F3 N8 O2
InChI: InChI=1S/C40H39F3N8O2/c1-4-28-31(42)11-9-25-7-5-8-29(34(25)28)36-35(43)37-30(21-46-36)38(48-39(47-37)53-23-40-14-6-17-50(40)22-26(41)19-40)49(3)32-13-18-51(24(32)2)33(52)12-10-27-20-44-15-16-45-27/h1,5,7-9,11,15-16,20-21,24,26,32H,6,10,12-14,17-19,22-23H2,2-3H3/t24-,26-,32-,40+/m1/s1
InChIKey: RUHMWAWGMHOHTK-ZLIJNCHHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1[C@@H](CCN1C(=O)CCc2cnccn2)N(C)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc6c(F)c(ncc36)c7cccc8ccc(F)c(C#C)c78
ACDLabs 14.52FC1CC2(CCCN2C1)COc1nc2c(F)c(ncc2c(n1)N(C)C1CCN(C(=O)CCc2cnccn2)C1C)c1cccc2ccc(F)c(C#C)c21
OpenEye OEToolkits 3.1.0.0CC1C(CCN1C(=O)CCc2cnccn2)N(C)c3c4cnc(c(c4nc(n3)OCC56CCCN5CC(C6)F)F)c7cccc8c7c(c(cc8)F)C#C
OpenEye OEToolkits 3.1.0.0C[C@@H]1[C@@H](CCN1C(=O)CCc2cnccn2)N(C)c3c4cnc(c(c4nc(n3)OC[C@@]56CCCN5C[C@@H](C6)F)F)c7cccc8c7c(c(cc8)F)C#C
CACTVS 3.385C[CH]1[CH](CCN1C(=O)CCc2cnccn2)N(C)c3nc(OC[C]45CCCN4C[CH](F)C5)nc6c(F)c(ncc36)c7cccc8ccc(F)c(C#C)c78
Name:1-[(2R,3R)-3-{[(7P)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl](methyl)amino}-2-methylpyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
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).