SEQ2FUN

BioLiP

PDB CCD ID: MDK
Number of entries in BioLiP: 0
Chemical formula: C11 H17 N2 O7 P
InChI: InChI=1S/C11H17N2O7P/c1-6-7(12)2-3-13(11(6)15)10-4-8(14)9(20-10)5-19-21(16,17)18/h2-3,8-10,14H,4-5,12H2,1H3,(H2,16,17,18)/t8-,9+,10+/m0/s1
InChIKey: OHKFCCHWVFFUOJ-IVZWLZJFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1=C(C=CN(C1=O)C2CC(C(O2)COP(=O)(O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC2OC(N1C(=O)C(=C(N)C=C1)C)CC2O
CACTVS 3.370CC1=C(N)C=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C1=O
OpenEye OEToolkits 1.7.0CC1=C(C=CN(C1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)N
CACTVS 3.370CC1=C(N)C=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C1=O
Name:4-amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3-methylpyridin-2(1H)-one
ZINC: ZINC000058650097
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).