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BioLiP

PDB CCD ID: TLL
Number of entries in BioLiP: 5
Chemical formula: C25 H32 N8 O9
InChI: InChI=1S/C25H32N8O9/c1-33-14(11-28-20-19(33)22(38)32-25(26)31-20)10-27-13-4-2-12(3-5-13)21(37)30-16(24(41)42)6-8-17(34)29-15(23(39)40)7-9-18(35)36/h2-5,14-16,27H,6-11H2,1H3,(H,29,34)(H,30,37)(H,35,36)(H,39,40)(H,41,42)(H4,26,28,31,32,38)/t14-,15-,16-/m0/s1
InChIKey: VNEFZDDORGCJSD-JYJNAYRXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1[C@H](CNC2=C1C(=O)N=C(N2)N)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
OpenEye OEToolkits 1.9.2CN1C(CNC2=C1C(=O)N=C(N2)N)CNc3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
CACTVS 3.385CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)CNC3=C1C(=O)N=C(N)N3
ACDLabs 12.01O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCC2N(C=3C(=O)N=C(NC=3NC2)N)C)CCC(=O)O
CACTVS 3.385CN1[CH](CNc2ccc(cc2)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)CNC3=C1C(=O)N=C(N)N3
Name:N-[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-glutamic acid
ZINC: ZINC000098209452
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)(download the PDF file).
  • 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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