SEQ2FUN

BioLiP

PDB CCD ID: S8R
Number of entries in BioLiP: 8
Chemical formula: C25 H30 N8 O10
InChI: InChI=1S/C25H30N8O10/c26-25-31-20-19(22(39)32-25)33(11-34)14(10-28-20)9-27-13-3-1-12(2-4-13)21(38)30-16(24(42)43)5-7-17(35)29-15(23(40)41)6-8-18(36)37/h1-4,11,14-16,27H,5-10H2,(H,29,35)(H,30,38)(H,36,37)(H,40,41)(H,42,43)(H4,26,28,31,32,39)/t14-,15+,16+/m1/s1
InChIKey: QZHOZGNCYBQAQZ-PMPSAXMXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NC[C@H]2CNc3c(c(nc(n3)N)O)N2C=O
CACTVS 3.385Nc1nc(O)c2N(C=O)[C@H](CNc3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)CNc2n1
ACDLabs 12.01O=C(O)C(CCC(=O)O)NC(=O)CCC(NC(=O)c1ccc(cc1)NCC1CNc2nc(N)nc(O)c2N1C=O)C(=O)O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)NCC2CNc3c(c(nc(n3)N)O)N2C=O
CACTVS 3.385Nc1nc(O)c2N(C=O)[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)CNc2n1
Name:N-[4-({[(6R)-2-amino-5-formyl-4-hydroxy-5,6,7,8-tetrahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-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).