SEQ2FUN

BioLiP

PDB CCD ID: EWC
Number of entries in BioLiP: 0
Chemical formula: C10 H14 N5 O9 P
InChI: InChI=1S/C10H14N5O9P/c11-8-12-6(17)10(14-8)7(18)13-9(19)15(10)5-1-3(16)4(24-5)2-23-25(20,21)22/h3-5,16H,1-2H2,(H,13,18,19)(H2,20,21,22)(H3,11,12,14,17)/t3-,4+,5+,10+/m0/s1
InChIKey: YZGJDNWNYOGONM-XPCBYELVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=NC(=O)[C]2(N1)N([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)NC2=O
OpenEye OEToolkits 2.0.7C1C(C(OC1N2C(=O)NC(=O)C23C(=O)N=C(N3)N)COP(=O)(O)O)O
CACTVS 3.385NC1=NC(=O)[C@@]2(N1)N([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)NC2=O
OpenEye OEToolkits 2.0.7C1[C@@H]([C@H](O[C@H]1N2C(=O)NC(=O)[C@@]23C(=O)N=C(N3)N)COP(=O)(O)O)O
Name:[(2~{R},3~{S},5~{R})-5-[(5~{S})-7-azanyl-2,4,9-tris(oxidanylidene)-1,3,6,8-tetrazaspiro[4.4]non-7-en-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
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).