SEQ2FUN

BioLiP

PDB CCD ID: A1BTS
Number of entries in BioLiP: 2
Chemical formula: C23 H25 Cl F N4 O12 P2
InChI: InChI=1S/C23H24ClFN4O12P2/c24-14-2-1-13(9-15(14)25)17-5-8-29(23(32)40-17)19-10-16(26-27-19)12-3-6-28(7-4-12)22-21(31)20(30)18(39-22)11-38-43(36,37)41-42(33,34)35/h1-4,6-7,9-10,17-18,20-22,30-31H,5,8,11H2,(H3,33,34,35,36,37)/p+1/t17-,18-,20-,21-,22-/m1/s1
InChIKey: IMLHYMVLERKGPF-ISMARYCFSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1C2CCN(C(=O)O2)c3cc(n[nH]3)c4cc[n+](cc4)C5C(C(C(O5)COP(=O)(O)OP(=O)(O)O)O)O)F)Cl
ACDLabs 14.52Clc1ccc(cc1F)C1OC(=O)N(CC1)c1cc(n[NH]1)c1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)O)C(O)C1O
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)[n+]2ccc(cc2)c3cc([nH]n3)N4CC[C@@H](OC4=O)c5ccc(Cl)c(F)c5
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1[C@H]2CCN(C(=O)O2)c3cc(n[nH]3)c4cc[n+](cc4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)OP(=O)(O)O)O)O)F)Cl
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)[n+]2ccc(cc2)c3cc([nH]n3)N4CC[CH](OC4=O)c5ccc(Cl)c(F)c5
Name:[(2~{R},3~{S},4~{R},5~{R})-5-[4-[5-[(6~{R})-6-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanylidene-1,3-oxazinan-3-yl]-1~{H}-pyrazol-3-yl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen 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).