SEQ2FUN

BioLiP

PDB CCD ID: A1BV1
Number of entries in BioLiP: 2
Chemical formula: C23 H26 Cl F N6 O3
InChI: InChI=1S/C23H26ClFN6O3/c1-2-27-23-28-13-14-12-16(22(33)31(21(14)29-23)9-11-34-10-7-26)15-5-6-17(20(25)19(15)24)30-8-3-4-18(30)32/h5-6,12-13H,2-4,7-11,26H2,1H3,(H,27,28,29)
InChIKey: KFVPRGMMTHBEBX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCNc1ncc2c(n1)N(C(=O)C(=C2)c3ccc(c(c3Cl)F)N4CCCC4=O)CCOCCN
ACDLabs 14.52O=C1CCCN1c1ccc(C2=Cc3cnc(nc3N(CCOCCN)C2=O)NCC)c(Cl)c1F
CACTVS 3.385CCNc1ncc2C=C(C(=O)N(CCOCCN)c2n1)c3ccc(N4CCCC4=O)c(F)c3Cl
Name:(6M)-8-[2-(2-aminoethoxy)ethyl]-6-[2-chloro-3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-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).