SEQ2FUN

BioLiP

PDB CCD ID: A1IZA
Number of entries in BioLiP: 13
Chemical formula: C36 H47 F N7 O17 P3 S
InChI: InChI=1S/C36H47FN7O17P3S/c1-20(22-9-10-23(24(37)15-22)21-7-5-4-6-8-21)35(49)65-14-13-39-26(45)11-12-40-33(48)30(47)36(2,3)17-58-64(55,56)61-63(53,54)57-16-25-29(60-62(50,51)52)28(46)34(59-25)44-19-43-27-31(38)41-18-42-32(27)44/h4-10,15,18-20,25,28-30,34,46-47H,11-14,16-17H2,1-3H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t20-,25+,28+,29+,30-,34+/m0/s1
InChIKey: GFOGIIXIXKGLHP-PJHIEXQGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)c4ccc(c(F)c4)c5ccccc5
OpenEye OEToolkits 2.0.7C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O
OpenEye OEToolkits 2.0.7CC(c1ccc(c(c1)F)c2ccccc2)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O
CACTVS 3.385C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)c4ccc(c(F)c4)c5ccccc5
Name:(S)-Flurbiprofenoyl-CoA;
~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{S})-2-(3-fluoranyl-4-phenyl-phenyl)propanethioate
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).