SEQ2FUN

BioLiP

PDB CCD ID: WMK
Number of entries in BioLiP: 1
Chemical formula: C11 H15 N3 O7
InChI: InChI=1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(H3,12,13,14)/t2-,3+,4-,5+,6+,7+,9+,10-,11+/m1/s1
InChIKey: STNXQECXKDMLJK-LQRXLWILSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C(C1(C2C3C4N=C(NC35C(C1OC(C5O4)(O2)O)O)N)O)O
CACTVS 3.385NC1=N[CH]2O[CH]3[C]4(O)O[CH]5[CH](O)[C]3(N1)[CH]2[CH](O4)[C]5(O)CO
ACDLabs 12.01NC=1NC23C(O)C4OC5(O)OC(C2C(OC35)N=1)C4(O)CO
OpenEye OEToolkits 2.0.7C([C@@]1([C@H]2[C@@H]3[C@H]4N=C(N[C@@]35[C@H]([C@@H]1O[C@]([C@H]5O4)(O2)O)O)N)O)O
CACTVS 3.385NC1=N[C@H]2O[C@@H]3[C@@]4(O)O[C@H]5[C@H](O)[C@]3(N1)[C@@H]2[C@@H](O4)[C@@]5(O)CO
Name:(1R,2S,3S,4R,5R,9S,11S,12S,14R)-7-amino-2,4,12-trihydroxy-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1~3,12~.0~5,11~.0~5,14~]pentadec-7-en-8-ium (non-preferred name);
4,9-anhydro-tetrodotoxin
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).