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BioLiP

PDB CCD ID: 1YA
Number of entries in BioLiP: 7
Chemical formula: C20 H23 N7 O7
InChI: InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t11-,13-/m0/s1
InChIKey: AUFGTPPARQZWDO-AAEUAGOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(C[C@@H]2CNC3=C(N2)C(=O)NC(=N3)N)C=O
CACTVS 3.385NC1=NC2=C(N[CH](CN2)CN(C=O)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=O)N1
CACTVS 3.385NC1=NC2=C(N[C@@H](CN2)CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(CC2CNC3=C(N2)C(=O)NC(=N3)N)C=O
ACDLabs 12.01O=C(O)C(NC(=O)c1ccc(cc1)N(C=O)CC3NC2=C(N=C(N)NC2=O)NC3)CCC(=O)O
Name:N-{4-[{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}(formyl)amino]benzoyl}-L-glutamic acid
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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