SEQ2FUN

BioLiP

PDB CCD ID: IRP
Number of entries in BioLiP: 6
Chemical formula: C11 H15 N4 O7 P
InChI: InChI=1S/C11H15N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/t5-,7+,9-,10+/m1/s1
InChIKey: VJTAXXUIRYOXBT-KUBHLMPHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[C@@H]1[C@@H](CO[P](O)(O)=O)N[C@H]([C@@H]1O)c2c[nH]c3C(=O)NC=Nc23
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C@H](N3)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)C(=O)NC=N2)C3C(C(C(N3)COP(=O)(O)O)O)O
CACTVS 3.341O[CH]1[CH](CO[P](O)(O)=O)N[CH]([CH]1O)c2c[nH]c3C(=O)NC=Nc23
ACDLabs 10.04O=P(OCC3NC(c2c1N=CNC(=O)c1nc2)C(O)C3O)(O)O
Name:(1S)-1(9-DEAZAHYPOXANTHIN-9YL)1,4-DIDEOXY-1,4-IMINO-D-RIBITOL-5-PHOSPHATE
ChEMBL: CHEMBL1233663
DrugBank: DB02075
ZINC: ZINC000015479974
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).