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BioLiP Library

PDB CCD ID: RS8
Number of entries in BioLiP: 2
Chemical formula: C18 H17 N7 O5
InChI: InChI=1S/C18H17N7O5/c19-18-24-14-13(16(28)25-18)20-7-11(23-14)15(27)21-8-12(26)22-10(17(29)30)6-9-4-2-1-3-5-9/h1-5,7,10H,6,8H2,(H,21,27)(H,22,26)(H,29,30)(H3,19,23,24,25,28)/t10-/m0/s1
InChIKey: XYQCEJDIFQQSAN-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)O)NC(=O)CNC(=O)c2cnc3c(n2)NC(=NC3=O)N
CACTVS 3.370NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)N[CH](Cc3ccccc3)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CNC(=O)c2cnc3c(n2)NC(=NC3=O)N
CACTVS 3.370NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(O)=O
ACDLabs 12.01O=C(O)C(NC(=O)CNC(=O)c1nc2c(nc1)C(=O)N=C(N)N2)Cc3ccccc3
Name:N-[(2-amino-4-oxo-1,4-dihydropteridin-7-yl)carbonyl]glycyl-L-phenylalanine
ChEMBL: CHEMBL2314137
ZINC: ZINC000095596304
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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