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BioLiP

PDB CCD ID: PD8
Number of entries in BioLiP: 1
Chemical formula: C14 H13 N6 O6 P
InChI: InChI=1S/C14H13N6O6P/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)26-27(23,24)25/h1-4,6,16H,5H2,(H2,23,24,25)(H3,15,17,19,20,21)
InChIKey: DNKVHXNVVYQUDC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OC(=O)c1ccc(cc1)NCc2nc3C(=O)NC(=Nc3nc2)N
CACTVS 3.341NC1=Nc2ncc(CNc3ccc(cc3)C(=O)O[P](O)(O)=O)nc2C(=O)N1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)OP(=O)(O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N
Name:PHOSPHORYLATED DIHYDROPTEROATE
DrugBank: DB03830
ZINC: ZINC000012503950
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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