SEQ2FUN

BioLiP

PDB CCD ID: A1B7W
Number of entries in BioLiP: 2
Chemical formula: C32 H35 Cl F N7 O2
InChI: InChI=1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1
InChIKey: PEMUGDMSUDYLHU-ZEQRLZLVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCC[C@H]1COc2nc3CN(CCc3c(n2)N4CCN([C@@H](CC#N)C4)C(=O)C(F)=C)c5cccc6cccc(Cl)c56
CACTVS 3.385CN1CCC[CH]1COc2nc3CN(CCc3c(n2)N4CCN([CH](CC#N)C4)C(=O)C(F)=C)c5cccc6cccc(Cl)c56
ACDLabs 14.52CN1CCCC1COc1nc2CN(CCc2c(n1)N1CC(CC#N)N(CC1)C(=O)C(=C)F)c1cccc2cccc(Cl)c21
OpenEye OEToolkits 3.1.0.0CN1CCCC1COc2nc3c(c(n2)N4CCN(C(C4)CC#N)C(=O)C(=C)F)CCN(C3)c5cccc6c5c(ccc6)Cl
OpenEye OEToolkits 3.1.0.0CN1CCC[C@H]1COc2nc3c(c(n2)N4CCN([C@H](C4)CC#N)C(=O)C(=C)F)CCN(C3)c5cccc6c5c(ccc6)Cl
Name:Adagrasib;
[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;
Krazati
ChEMBL: CHEMBL4594350
DrugBank: DB15568
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).