SEQ2FUN

BioLiP

PDB CCD ID: PQ1
Number of entries in BioLiP: 0
Chemical formula: C12 H18 N5 O8 P
InChI: InChI=1S/C12H18N5O8P/c13-1-4-2-17(9-6(4)10(20)16-12(14)15-9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h2,5,7-8,11,18-19H,1,3,13H2,(H2,21,22,23)(H3,14,15,16,20)/t5-,7-,8-,11-/m1/s1
InChIKey: GIQSPNMTDJCDKB-IOSLPCCCSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C1c2c(N=C(N)N1)n(cc2CN)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0c1c(c2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N)CN
CACTVS 3.341NCc1cn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13
OpenEye OEToolkits 1.5.0c1c(c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N)CN
CACTVS 3.341NCc1cn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13
Name:PHOSPHORIC ACID MONO-[5-(2-AMINO-5-AMINOMETHYL-4-OXO-3,5-DIHYDRO-4H-PYRIDO[2,3-D]PYRIMIDIN-8-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER
ZINC: ZINC000058638898
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).