SEQ2FUN

BioLiP

PDB CCD ID: A1B62
Number of entries in BioLiP: 1
Chemical formula: C20 H21 F N4 O6 S2
InChI: InChI=1S/C20H21FN4O6S2/c21-14-9(8-32-15(14)17(29)23-12(19(30)31)5-6-13(26)27)3-1-2-4-10-7-11-16(28)24-20(22)25-18(11)33-10/h7-8,12H,1-6H2,(H,23,29)(H,26,27)(H,30,31)(H3,22,24,25,28)/t12-/m0/s1
InChIKey: WMUHYWZCFKANFD-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2sc(CCCCc3csc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3F)cc2C(=O)N1
ACDLabs 14.52O=C(O)C(CCC(=O)O)NC(=O)c1scc(CCCCc2cc3C(=O)NC(N)=Nc3s2)c1F
OpenEye OEToolkits 3.1.0.0c1c(sc2c1C(=O)NC(=N2)N)CCCCc3csc(c3F)C(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.385NC1=Nc2sc(CCCCc3csc(C(=O)N[CH](CCC(O)=O)C(O)=O)c3F)cc2C(=O)N1
OpenEye OEToolkits 3.1.0.0c1c(sc2c1C(=O)NC(=N2)N)CCCCc3csc(c3F)C(=O)NC(CCC(=O)O)C(=O)O
Name:N-{4-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluorothiophene-2-carbonyl}-L-glutamic acid
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).