SEQ2FUN

BioLiP

PDB CCD ID: COE
Number of entries in BioLiP: 0
Chemical formula: C20 H22 N6 O6
InChI: InChI=1/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/t13-/m0/s1/f/h23,27,30H,21-22H2
InChIKey: WXINNGCGSCFUCR-DUSIDQMFDW
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2c3c(nc(nc3oc2)N)N)CCC(=O)O
OpenEye OEToolkits 1.5.0C[N@](Cc1coc2c1c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.341CN(Cc1coc2nc(N)nc(N)c12)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CN(Cc1coc2c1c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.341CN(Cc1coc2nc(N)nc(N)c12)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Name:FURO[2,3D]PYRIMIDINE ANTIFOLATE
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).