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BioLiP

PDB CCD ID: 4HF
Number of entries in BioLiP: 3
Chemical formula: C19 H23 N5 O6 S
InChI: InChI=1S/C19H23N5O6S/c20-19-23-15-11(16(27)24-19)7-9(8-21-15)1-2-10-3-5-13(31-10)17(28)22-12(18(29)30)4-6-14(25)26/h3,5,9,12H,1-2,4,6-8H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t9-,12+/m1/s1
InChIKey: GQCXGHHHNACOGE-SKDRFNHKSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(NC(=O)c1sc(cc1)CCC3CNC=2N=C(N)NC(=O)C=2C3)CCC(=O)O
CACTVS 3.341NC1=NC2=C(C[C@@H](CCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1
OpenEye OEToolkits 1.5.0c1cc(sc1CCC2CC3=C(NC2)N=C(NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0c1cc(sc1CC[C@@H]2CC3=C(NC2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.341NC1=NC2=C(C[CH](CCc3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1
Name:N-[(5-{2-[(6R)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPYRIDO[2,3-D]PYRIMIDIN-6-YL]ETHYL}-2-THIENYL)CARBONYL]-L-GLUTAMIC ACID;
6R-2',5'-THIENYL-5,10-DIDEAZATETRAHYDROFOLIC ACID;
LY309887
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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