SEQ2FUN

BioLiP

PDB CCD ID: XTY
Number of entries in BioLiP: 0
Chemical formula: C14 H17 N2 O8 P
InChI: InChI=1S/C14H17N2O8P/c1-6-2-7(12-8(3-6)13(18)16-14(19)15-12)10-4-9(17)11(24-10)5-23-25(20,21)22/h2-3,9-11,17H,4-5H2,1H3,(H2,20,21,22)(H2,15,16,18,19)/t9-,10+,11+/m0/s1
InChIKey: UTPMMFNXXUKJDB-HBNTYKKESA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(OCC3OC(c2cc(cc1C(=O)NC(=O)Nc12)C)CC3O)(O)O
OpenEye OEToolkits 1.5.0Cc1cc(c2c(c1)C(=O)NC(=O)N2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
CACTVS 3.341Cc1cc([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c3NC(=O)NC(=O)c3c1
CACTVS 3.341Cc1cc([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)c3NC(=O)NC(=O)c3c1
OpenEye OEToolkits 1.5.0Cc1cc(c2c(c1)C(=O)NC(=O)N2)C3CC(C(O3)COP(=O)(O)O)O
Name:(1R)-1,4-ANHYDRO-2-DEOXY-1-(6-METHYL-2,4-DIOXO-1,2,3,4-TETRAHYDROQUINAZOLIN-8-YL)-5-O-PHOSPHONO-D-ERYTHRO-PENTITOL
ZINC: ZINC000058638771
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).