SEQ2FUN

BioLiP

PDB CCD ID: CSQ
Number of entries in BioLiP: 1
Chemical formula: C18 H24 N5 O12 P S
InChI: InChI=1S/C18H24N5O12PS/c19-9-1-3-22(17(29)20-9)16-13(28)14(7(5-24)33-16)35-36(31,37)32-6-8-11(26)12(27)15(34-8)23-4-2-10(25)21-18(23)30/h1-4,7-8,11-16,24,26-28H,5-6H2,(H,31,37)(H2,19,20,29)(H,21,25,30)/t7-,8-,11-,12-,13-,14-,15-,16-,36-/m1/s1
InChIKey: VZQLNJPTHATNOF-ILIYZMILSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)S)O
CACTVS 3.370NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O[P](S)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O)NC4=O)[CH]2O
ACDLabs 12.01O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(S)OC4C(OC(N3C(=O)N=C(N)C=C3)C4O)CO
OpenEye OEToolkits 1.7.6C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O[P@@](=O)(OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)S)O
CACTVS 3.370NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O[P@@](S)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@H]2O
Name:
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).