SEQ2FUN

BioLiP

PDB CCD ID: D82
Number of entries in BioLiP: 6
Chemical formula: C10 H17 N7 O3
InChI: InChI=1S/C10H17N7O3/c11-7-15-6-4(3-20-9(13)19)14-8(12)17-2-1-5(18)10(6,17)16-7/h4-6,18H,1-3H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/t4-,5-,6-,10+/m0/s1
InChIKey: NILHUXIFTLLDPJ-AVGUDYQDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1CN2C(=N)NC(C3C2(C1O)NC(=N)N3)COC(=O)N
ACDLabs 12.01NC(=O)OCC1NC(=N)N2CCC(O)C32NC(=N)NC13
OpenEye OEToolkits 2.0.7[H]/N=C\1/N[C@H]2[C@@H](N/C(=N/[H])/N3[C@]2(N1)[C@H](CC3)O)COC(=O)N
CACTVS 3.385NC(=O)OC[CH]1NC(=N)N2CC[CH](O)[C]23NC(=N)N[CH]13
CACTVS 3.385NC(=O)OC[C@@H]1NC(=N)N2CC[C@H](O)[C@@]23NC(=N)N[C@@H]13
Name:beta-Saxitoxinol;
[(2Z,3aS,4R,6Z,7S,10S,10aS)-10-hydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
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).