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BioLiP

PDB CCD ID: G7D
Number of entries in BioLiP: 1
Chemical formula: C19 H19 N7 O7
InChI: InChI=1S/C19H19N7O7/c20-19-25-15-14(17(31)26-19)23-9(7-22-15)6-21-8-1-2-10(12(27)5-8)16(30)24-11(18(32)33)3-4-13(28)29/h1-2,5,7,11,21,27H,3-4,6H2,(H,24,30)(H,28,29)(H,32,33)(H3,20,22,25,26,31)/t11-/m0/s1
InChIKey: WEDDXRUKABMRIT-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1NCc2cnc3c(n2)C(=O)NC(=N3)N)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
ACDLabs 12.01C2(c3nc(CNc1cc(c(C(NC(CCC(=O)O)C(O)=O)=O)cc1)O)cnc3N=C(N)N2)=O
CACTVS 3.385NC1=Nc2ncc(CNc3ccc(c(O)c3)C(=O)N[CH](CCC(O)=O)C(O)=O)nc2C(=O)N1
OpenEye OEToolkits 2.0.6c1cc(c(cc1NCc2cnc3c(n2)C(=O)NC(=N3)N)O)C(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.385NC1=Nc2ncc(CNc3ccc(c(O)c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2C(=O)N1
Name:N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-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)(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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