SEQ2FUN

BioLiP

PDB CCD ID: VJK
Number of entries in BioLiP: 1
Chemical formula: C18 H19 F3 N6 O
InChI: InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1
InChIKey: ASUGUQWIHMTFJL-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C](C)(Nc1ccnc(n1)c2c[nH]c3ncccc23)C(=O)NCC(F)(F)F
OpenEye OEToolkits 1.9.2CCC(C)(C(=O)NCC(F)(F)F)Nc1ccnc(n1)c2c[nH]c3c2cccn3
OpenEye OEToolkits 1.9.2CC[C@](C)(C(=O)NCC(F)(F)F)Nc1ccnc(n1)c2c[nH]c3c2cccn3
ACDLabs 12.01C(C(Nc1ccnc(n1)c2cnc3c2cccn3)(C)C(NCC(F)(F)F)=O)C
CACTVS 3.385CC[C@@](C)(Nc1ccnc(n1)c2c[nH]c3ncccc23)C(=O)NCC(F)(F)F
Name:(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]butanamide;
Decernotinib;
Adelatinib;
VX-509
ChEMBL: CHEMBL3039513
DrugBank: DB12566
ZINC: ZINC000096941867
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).