SEQ2FUN

BioLiP

PDB CCD ID: 9SL
Number of entries in BioLiP: 17
Chemical formula: C10 H17 N7 O4
InChI: InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1
InChIKey: RPQXVSUAYFXFJA-HGRQIUPRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)N=C(N3)N)COC(=O)N)N
CACTVS 3.385NC(=O)OC[C@@H]1N=C(N)N2CCC(O)(O)[C@@]23N=C(N)N[C@@H]13
OpenEye OEToolkits 2.0.6C1CN2C(=NC(C3C2(C1(O)O)N=C(N3)N)COC(=O)N)N
CACTVS 3.385NC(=O)OC[CH]1N=C(N)N2CCC(O)(O)[C]23N=C(N)N[CH]13
ACDLabs 12.01C132C(CCN1C(=NC(COC(=O)N)C2NC(=N3)N)N)(O)O
Name:[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;
Saxitoxin
ChEMBL: CHEMBL501134
ZINC: ZINC000008552277
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).