SEQ2FUN

BioLiP

PDB CCD ID: BMG
Number of entries in BioLiP: 4
Chemical formula: C15 H20 N4 O4 S
InChI: InChI=1S/C15H20N4O4S/c1-8-12(11(5-20)9(2)21)17-13(15(22)23)14(8)24-10-3-18-6-16-7-19(18)4-10/h5-12,17,21H,3-4H2,1-2H3/t8-,9-,11-,12-/m1/s1
InChIKey: FXUMZXFCLFWWAR-CNVPUSNMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2Cn3cnc[n+]3C2)[CH]1C)C([O-])=O
OpenEye OEToolkits 1.5.0CC1C(NC(=C1SC2Cn3cnc[n+]3C2)C(=O)[O-])C(C=O)C(C)O
ACDLabs 10.04O=CC(C(O)C)C3NC(C([O-])=O)=C(SC2C[n+]1cncn1C2)C3C
OpenEye OEToolkits 1.5.0C[C@@H]1[C@@H](NC(=C1S[C@@H]2Cn3cnc[n+]3C2)C(=O)[O-])[C@H](C=O)[C@@H](C)O
CACTVS 3.341C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2Cn3cnc[n+]3C2)[C@@H]1C)C([O-])=O
Name:(4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-meth yl-4,5-dihydro-1H-pyrrole-2-carboxylate;
(4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylthio)-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-4- methyl-4,5-dihydro-1H-pyrrole-2-carboxylate
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).